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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid

C35H26F7NO5 — CID 71525739

IUPAC4-[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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H26F7NO5/c1-17-11-19(32(44)45)3-6-24(17)18-4-10-30(47-2)27(14-18)25-7-5-23(36)16-26(25)28-8-9-29-31(48-33(46)43(28)29)20-12-21(34(37,38)39)15-22(13-20)35(40,41)42/h3-7,10-16,28-29,31H,8-9H2,1-2H3,(H,44,45)/t28-,29-,31+/m0/s1
InChIKeyJGBFSVPJBAWPHY-GSBZAIBZSA-N
MW673.58 g/mol
LogP9.61
Rot. Bonds6

About 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid

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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71525739) has the molecular formula C35H26F7NO5 and a molecular weight of 673.58 g/mol. Its IUPAC name is 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71525739
Molecular FormulaC35H26F7NO5
Molecular Weight673.58 g/mol
Exact Mass673.17
IUPAC Name4-[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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C35H26F7NO5/c1-17-11-19(32(44)45)3-6-24(17)18-4-10-30(47-2)27(14-18)25-7-5-23(36)16-26(25)28-8-9-29-31(48-33(46)43(28)29)20-12-21(34(37,38)39)15-22(13-20)35(40,41)42/h3-7,10-16,28-29,31H,8-9H2,1-2H3,(H,44,45)/t28-,29-,31+/m0/s1
InChIKeyJGBFSVPJBAWPHY-GSBZAIBZSA-N
XLogP9.61
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.58
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-phenylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 16220197
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
2-[3-[2-[[(3,5-Difluorophenyl)methoxycarbonyl-ethylamino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159770
2-[3-[2-[[Ethyl-[(4-fluorophenyl)methoxycarbonyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 44159771
{2'-[(Benzyloxycarbonyl-cyclopentyl-amino)-methyl]-6-methoxy-4'-trifluoromethyl-biphenyl-3-yl}-acetic acid
CID 44195251
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 44205512
2-[3-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]-4-methoxyphenyl]acetic acid
CID 44205513
2-[4-methoxy-3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205724
(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-methyl-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525644
(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525645
(1R,5S,7aS)-5-[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525646

Frequently Asked Questions

What is the IUPAC name of 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 71525739) is 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12.
What is the InChIKey of 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is JGBFSVPJBAWPHY-GSBZAIBZSA-N. The full InChI is InChI=1S/C35H26F7NO5/c1-17-11-19(32(44)45)3-6-24(17)18-4-10-30(47-2)27(14-18)25-7-5-23(36)16-26(25)28-8-9-29-31(48-33(46)43(28)29)20-12-21(34(37,38)39)15-22(13-20)35(40,41)42/h3-7,10-16,28-29,31H,8-9H2,1-2H3,(H,44,45)/t28-,29-,31+/m0/s1.
What are the key properties of 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid?
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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 673.58 g/mol, XLogP of 9.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-4-fluorophenyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71525739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).