4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid

C35H31F9N2O5 — CID 90317266

IUPAC4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C(F)(F)F)nc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H31F9N2O5/c1-17-29(19-11-21(33(36,37)38)14-22(12-19)34(39,40)41)51-31(49)46(17)16-20-15-32(2,3)10-9-23(20)28-27(50-4)8-7-26(45-28)24-6-5-18(30(47)48)13-25(24)35(42,43)44/h5-8,11-14,17,29H,9-10,15-16H2,1-4H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyCTPRMAZPSOCRLF-ADKRDUOOSA-N
MW730.62 g/mol
LogP10.06
Rot. Bonds7

About 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid

4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 90317266) has the molecular formula C35H31F9N2O5 and a molecular weight of 730.62 g/mol. Its IUPAC name is 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid
PubChem CID90317266
Molecular FormulaC35H31F9N2O5
Molecular Weight730.62 g/mol
Exact Mass730.21
IUPAC Name4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C(F)(F)F)nc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C35H31F9N2O5/c1-17-29(19-11-21(33(36,37)38)14-22(12-19)34(39,40)41)51-31(49)46(17)16-20-15-32(2,3)10-9-23(20)28-27(50-4)8-7-26(45-28)24-6-5-18(30(47)48)13-25(24)35(42,43)44/h5-8,11-14,17,29H,9-10,15-16H2,1-4H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyCTPRMAZPSOCRLF-ADKRDUOOSA-N
XLogP10.06
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525835
4-[5-[4-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526197
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-methyl-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526290
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-methyl-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526382
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)-2-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71526466
4-[5-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 71526467
4-{5-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl}-3-methylbenzoic acid
CID 71526553
4-[5-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3,5-dimethylbenzoic acid
CID 71526638
4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 89522330
4-[3-[3-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-5-(trifluoromethyl)pyridin-2-yl]-4-methoxyphenyl]-3,5-dimethylbenzoic acid
CID 89531307
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-6-(trifluoromethyl)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 162664322
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
CID 164612231

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid (CID 90317266) is 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C(F)(F)F)nc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is CTPRMAZPSOCRLF-ADKRDUOOSA-N. The full InChI is InChI=1S/C35H31F9N2O5/c1-17-29(19-11-21(33(36,37)38)14-22(12-19)34(39,40)41)51-31(49)46(17)16-20-15-32(2,3)10-9-23(20)28-27(50-4)8-7-26(45-28)24-6-5-18(30(47)48)13-25(24)35(42,43)44/h5-8,11-14,17,29H,9-10,15-16H2,1-4H3,(H,47,48)/t17-,29-/m0/s1.
What are the key properties of 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid?
4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 730.62 g/mol, XLogP of 10.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxy-2-pyridinyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90317266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).