(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate

C101H110F9N11O14 — CID 159536339

IUPAC(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.COC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ccc(CCC(=O)N2CCC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H38F3N3O5.C33H36F3N5O4.C33H36F3N3O5/c1-21-32(25-6-4-7-26(18-25)35(36,37)38)46-34(43)41(21)20-29-27(13-15-31(39-29)40-16-5-17-40)28-19-24(12-14-30(28)44-2)22-8-10-23(11-9-22)33(42)45-3;1-20-14-23(17-24(15-20)33(34,35)36)30-21(2)41(32(43)45-30)19-27-26(18-37-31(38-27)40-12-5-13-40)25-16-22(6-8-28(25)44-3)7-9-29(42)39-10-4-11-39;1-20-30(21-8-6-9-23(16-21)33(34,35)36)44-31(41)39(20)19-26-24(11-13-28(37-26)38-14-7-15-38)25-17-22(10-12-27(25)42-4)32(2,3)18-29(40)43-5/h4,6-7,12-15,18-19,21-23,32H,5,8-11,16-17,20H2,1-3H3;6,8,14-18,21,30H,4-5,7,9-13,19H2,1-3H3;6,8-13,16-17,20,30H,7,14-15,18-19H2,1-5H3/t21-,22?,23?,32-;21-,30-;20-,30-/m000/s1
InChIKeyMDQFUHAGNLTOCL-OEVPKQBTSA-N
MW1873.04 g/mol
LogP20.36
Rot. Bonds26

About (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate

(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate (PubChem CID 159536339) has the molecular formula C101H110F9N11O14 and a molecular weight of 1873.04 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate
PubChem CID159536339
Molecular FormulaC101H110F9N11O14
Molecular Weight1873.04 g/mol
Exact Mass1871.81
IUPAC Name(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.COC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ccc(CCC(=O)N2CCC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C35H38F3N3O5.C33H36F3N5O4.C33H36F3N3O5/c1-21-32(25-6-4-7-26(18-25)35(36,37)38)46-34(43)41(21)20-29-27(13-15-31(39-29)40-16-5-17-40)28-19-24(12-14-30(28)44-2)22-8-10-23(11-9-22)33(42)45-3;1-20-14-23(17-24(15-20)33(34,35)36)30-21(2)41(32(43)45-30)19-27-26(18-37-31(38-27)40-12-5-13-40)25-16-22(6-8-28(25)44-3)7-9-29(42)39-10-4-11-39;1-20-30(21-8-6-9-23(16-21)33(34,35)36)44-31(41)39(20)19-26-24(11-13-28(37-26)38-14-7-15-38)25-17-22(10-12-27(25)42-4)32(2,3)18-29(40)43-5/h4,6-7,12-15,18-19,21-23,32H,5,8-11,16-17,20H2,1-3H3;6,8,14-18,21,30H,4-5,7,9-13,19H2,1-3H3;6,8-13,16-17,20,30H,7,14-15,18-19H2,1-5H3/t21-,22?,23?,32-;21-,30-;20-,30-/m000/s1
InChIKeyMDQFUHAGNLTOCL-OEVPKQBTSA-N
XLogP20.36
TPSA250.50 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001873.04
LogP ≤ 520.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate?
The IUPAC name of (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate (CID 159536339) is (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate.
What is the SMILES notation for (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate?
The canonical SMILES for (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate is COC(=O)C1CCC(c2ccc(OC)c(-c3ccc(N4CCC4)nc3CN3C(=O)O[C@H](c4cccc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.COC(=O)CC(C)(C)c1ccc(OC)c(-c2ccc(N3CCC3)nc2CN2C(=O)O[C@H](c3cccc(C(F)(F)F)c3)[C@@H]2C)c1.COc1ccc(CCC(=O)N2CCC2)cc1-c1cnc(N2CCC2)nc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate?
The InChIKey is MDQFUHAGNLTOCL-OEVPKQBTSA-N. The full InChI is InChI=1S/C35H38F3N3O5.C33H36F3N5O4.C33H36F3N3O5/c1-21-32(25-6-4-7-26(18-25)35(36,37)38)46-34(43)41(21)20-29-27(13-15-31(39-29)40-16-5-17-40)28-19-24(12-14-30(28)44-2)22-8-10-23(11-9-22)33(42)45-3;1-20-14-23(17-24(15-20)33(34,35)36)30-21(2)41(32(43)45-30)19-27-26(18-37-31(38-27)40-12-5-13-40)25-16-22(6-8-28(25)44-3)7-9-29(42)39-10-4-11-39;1-20-30(21-8-6-9-23(16-21)33(34,35)36)44-31(41)39(20)19-26-24(11-13-28(37-26)38-14-7-15-38)25-17-22(10-12-27(25)42-4)32(2,3)18-29(40)43-5/h4,6-7,12-15,18-19,21-23,32H,5,8-11,16-17,20H2,1-3H3;6,8,14-18,21,30H,4-5,7,9-13,19H2,1-3H3;6,8-13,16-17,20,30H,7,14-15,18-19H2,1-5H3/t21-,22?,23?,32-;21-,30-;20-,30-/m000/s1.
What are the key properties of (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate?
(4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate has a molecular weight of 1873.04 g/mol, XLogP of 20.36, 26 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(azetidin-1-yl)-5-[5-[3-(azetidin-1-yl)-3-oxopropyl]-2-methoxyphenyl]pyrimidin-4-yl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one;methyl 4-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]cyclohexane-1-carboxylate;methyl 3-[3-[6-(azetidin-1-yl)-2-[[(4S,5R)-4-methyl-2-oxo-5-[3-(trifluoromethyl)phenyl]-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-4-methoxyphenyl]-3-methylbutanoate is sourced from PubChem (CID 159536339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).