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)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C36H31F6N3O5 — CID 71525835

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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C36H31F6N3O5/c1-18-13-20(33(46)47)5-7-24(18)19-6-11-29(49-4)26(16-19)25-8-12-30(44(2)3)43-31(25)27-9-10-28-32(50-34(48)45(27)28)21-14-22(35(37,38)39)17-23(15-21)36(40,41)42/h5-8,11-17,27-28,32H,9-10H2,1-4H3,(H,46,47)/t27-,28-,32+/m0/s1
InChIKeyPXCQFFXYXFJYMU-ALKXEMMNSA-N
MW699.65 g/mol
LogP8.93
Rot. Bonds7

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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71525835) has the molecular formula C36H31F6N3O5 and a molecular weight of 699.65 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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71525835
Molecular FormulaC36H31F6N3O5
Molecular Weight699.65 g/mol
Exact Mass699.22
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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N(C)C)nc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C36H31F6N3O5/c1-18-13-20(33(46)47)5-7-24(18)19-6-11-29(49-4)26(16-19)25-8-12-30(44(2)3)43-31(25)27-9-10-28-32(50-34(48)45(27)28)21-14-22(35(37,38)39)17-23(15-21)36(40,41)42/h5-8,11-17,27-28,32H,9-10H2,1-4H3,(H,46,47)/t27-,28-,32+/m0/s1
InChIKeyPXCQFFXYXFJYMU-ALKXEMMNSA-N
XLogP8.93
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.65
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Related Compounds

4-[3-[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]-2-(dimethylamino)pyrimidin-5-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525740
4-[3-[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-(dimethylamino)pyridin-3-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 71525832
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[6-(dimethylamino)-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridin-2-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525922
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-[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
3'-[2-{(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxotetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl}-6-(dimethylamino)-5-(propan-2-yl)pyridin-3-yl]-4'-methoxy-2-methylbiphenyl-4-carboxylic acid
CID 71526640
CID 88581327
CID 88581327
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

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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 71525835) 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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(N(C)C)nc1[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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is PXCQFFXYXFJYMU-ALKXEMMNSA-N. The full InChI is InChI=1S/C36H31F6N3O5/c1-18-13-20(33(46)47)5-7-24(18)19-6-11-29(49-4)26(16-19)25-8-12-30(44(2)3)43-31(25)27-9-10-28-32(50-34(48)45(27)28)21-14-22(35(37,38)39)17-23(15-21)36(40,41)42/h5-8,11-17,27-28,32H,9-10H2,1-4H3,(H,46,47)/t27-,28-,32+/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]-6-(dimethylamino)-3-pyridinyl]-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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 699.65 g/mol, XLogP of 8.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71525835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).