4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid

C36H29F6N3O5 — CID 71526014

IUPAC4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C36H29F6N3O5/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/h5-17,27-28,32H,1-4H3,(H,46,47)/t27-,28-,32+/m0/s1
InChIKeyGIBCYNOMGAIMAA-ALKXEMMNSA-N
MW697.63 g/mol
LogP8.71
Rot. Bonds7

About 4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 71526014) has the molecular formula C36H29F6N3O5 and a molecular weight of 697.63 g/mol. Its IUPAC name is 4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID71526014
Molecular FormulaC36H29F6N3O5
Molecular Weight697.63 g/mol
Exact Mass697.20
IUPAC Name4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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]1C=C[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12
InChIInChI=1S/C36H29F6N3O5/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/h5-17,27-28,32H,1-4H3,(H,46,47)/t27-,28-,32+/m0/s1
InChIKeyGIBCYNOMGAIMAA-ALKXEMMNSA-N
XLogP8.71
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.63
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 71526014) is 4-[3-[2-[(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-5,7a-dihydro-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-5,7a-dihydro-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-5,7a-dihydro-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]1C=C[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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is GIBCYNOMGAIMAA-ALKXEMMNSA-N. The full InChI is InChI=1S/C36H29F6N3O5/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/h5-17,27-28,32H,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-5,7a-dihydro-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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 697.63 g/mol, XLogP of 8.71, 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-5,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-yl]-6-(dimethylamino)-3-pyridinyl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 71526014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).