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

C35H39F3N4O5 — CID 118600410

IUPACmethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H39F3N4O5/c1-20-14-25(16-26(15-20)35(36,37)38)31-21(2)42(34(44)47-31)19-29-28(18-39-33(40-29)41-12-5-13-41)27-17-24(10-11-30(27)45-3)22-6-8-23(9-7-22)32(43)46-4/h10-11,14-18,21-23,31H,5-9,12-13,19H2,1-4H3/t21-,22?,23?,31-/m0/s1
InChIKeyWFXROZAKMGOPNR-IXXNARSASA-N
MW652.71 g/mol
LogP7.22
Rot. Bonds8

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

methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate (PubChem CID 118600410) has the molecular formula C35H39F3N4O5 and a molecular weight of 652.71 g/mol. Its IUPAC name is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
PubChem CID118600410
Molecular FormulaC35H39F3N4O5
Molecular Weight652.71 g/mol
Exact Mass652.29
IUPAC Namemethyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1
InChIInChI=1S/C35H39F3N4O5/c1-20-14-25(16-26(15-20)35(36,37)38)31-21(2)42(34(44)47-31)19-29-28(18-39-33(40-29)41-12-5-13-41)27-17-24(10-11-30(27)45-3)22-6-8-23(9-7-22)32(43)46-4/h10-11,14-18,21-23,31H,5-9,12-13,19H2,1-4H3/t21-,22?,23?,31-/m0/s1
InChIKeyWFXROZAKMGOPNR-IXXNARSASA-N
XLogP7.22
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate (CID 118600410) is methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2ccc(OC)c(-c3cnc(N4CCC4)nc3CN3C(=O)O[C@H](c4cc(C)cc(C(F)(F)F)c4)[C@@H]3C)c2)CC1.
What is the InChIKey of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
The InChIKey is WFXROZAKMGOPNR-IXXNARSASA-N. The full InChI is InChI=1S/C35H39F3N4O5/c1-20-14-25(16-26(15-20)35(36,37)38)31-21(2)42(34(44)47-31)19-29-28(18-39-33(40-29)41-12-5-13-41)27-17-24(10-11-30(27)45-3)22-6-8-23(9-7-22)32(43)46-4/h10-11,14-18,21-23,31H,5-9,12-13,19H2,1-4H3/t21-,22?,23?,31-/m0/s1.
What are the key properties of methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate?
methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate has a molecular weight of 652.71 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-(azetidin-1-yl)-4-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118600410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).