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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

C37H29F7N2O5 — CID 164613042

IUPAC4-[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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C2CC2)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/C37H29F7N2O5/c1-17-9-19(34(47)48)5-6-23(17)24-13-26(32(50-2)15-28(24)38)27-16-45-29(18-3-4-18)14-25(27)30-7-8-31-33(51-35(49)46(30)31)20-10-21(36(39,40)41)12-22(11-20)37(42,43)44/h5-6,9-16,18,30-31,33H,3-4,7-8H2,1-2H3,(H,47,48)/t30-,31-,33+/m0/s1
InChIKeyLJHGDPKLYNZWPD-MZSJJGOWSA-N
MW714.63 g/mol
LogP9.88
Rot. Bonds7

About 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid

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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 164613042) has the molecular formula C37H29F7N2O5 and a molecular weight of 714.63 g/mol. Its IUPAC name is 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
PubChem CID164613042
Molecular FormulaC37H29F7N2O5
Molecular Weight714.63 g/mol
Exact Mass714.20
IUPAC Name4-[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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
SMILESCOc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C2CC2)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/C37H29F7N2O5/c1-17-9-19(34(47)48)5-6-23(17)24-13-26(32(50-2)15-28(24)38)27-16-45-29(18-3-4-18)14-25(27)30-7-8-31-33(51-35(49)46(30)31)20-10-21(36(39,40)41)12-22(11-20)37(42,43)44/h5-6,9-16,18,30-31,33H,3-4,7-8H2,1-2H3,(H,47,48)/t30-,31-,33+/m0/s1
InChIKeyLJHGDPKLYNZWPD-MZSJJGOWSA-N
XLogP9.88
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.63
LogP ≤ 59.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The IUPAC name of 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid (CID 164613042) is 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid.
What is the SMILES notation for 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The canonical SMILES for 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is COc1cc(F)c(-c2ccc(C(=O)O)cc2C)cc1-c1cnc(C2CC2)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-[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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
The InChIKey is LJHGDPKLYNZWPD-MZSJJGOWSA-N. The full InChI is InChI=1S/C37H29F7N2O5/c1-17-9-19(34(47)48)5-6-23(17)24-13-26(32(50-2)15-28(24)38)27-16-45-29(18-3-4-18)14-25(27)30-7-8-31-33(51-35(49)46(30)31)20-10-21(36(39,40)41)12-22(11-20)37(42,43)44/h5-6,9-16,18,30-31,33H,3-4,7-8H2,1-2H3,(H,47,48)/t30-,31-,33+/m0/s1.
What are the key properties of 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid?
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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 714.63 g/mol, XLogP of 9.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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-cyclopropyl-3-pyridinyl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 164613042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).