4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

C37H32F6N4O5 — CID 88581354

IUPAC4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC3C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F6N4O5/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(12-20)29-14-44-34(46-15-23-9-24(23)16-46)45-30(29)17-47-19(2)32(52-35(47)50)22-10-25(36(38,39)40)13-26(11-22)37(41,42)43/h4-8,10-14,19,23-24,32H,9,15-17H2,1-3H3,(H,48,49)/t19-,23?,24?,32-/m0/s1
InChIKeyDIQDLBJIUCUXHH-KDWWUATCSA-N
MW726.67 g/mol
LogP8.40
Rot. Bonds8

About 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid

4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 88581354) has the molecular formula C37H32F6N4O5 and a molecular weight of 726.67 g/mol. Its IUPAC name is 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID88581354
Molecular FormulaC37H32F6N4O5
Molecular Weight726.67 g/mol
Exact Mass726.23
IUPAC Name4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC3C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C37H32F6N4O5/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(12-20)29-14-44-34(46-15-23-9-24(23)16-46)45-30(29)17-47-19(2)32(52-35(47)50)22-10-25(36(38,39)40)13-26(11-22)37(41,42)43/h4-8,10-14,19,23-24,32H,9,15-17H2,1-3H3,(H,48,49)/t19-,23?,24?,32-/m0/s1
InChIKeyDIQDLBJIUCUXHH-KDWWUATCSA-N
XLogP8.40
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.67
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 88581354) is 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(N2CC3CC3C2)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is DIQDLBJIUCUXHH-KDWWUATCSA-N. The full InChI is InChI=1S/C37H32F6N4O5/c1-18-8-21(33(48)49)4-6-27(18)20-5-7-31(51-3)28(12-20)29-14-44-34(46-15-23-9-24(23)16-46)45-30(29)17-47-19(2)32(52-35(47)50)22-10-25(36(38,39)40)13-26(11-22)37(41,42)43/h4-8,10-14,19,23-24,32H,9,15-17H2,1-3H3,(H,48,49)/t19-,23?,24?,32-/m0/s1.
What are the key properties of 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid?
4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 726.67 g/mol, XLogP of 8.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 88581354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).