3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid

C32H26F9NO5 — CID 164616043

IUPAC3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid
SMILESCOc1ccc(C(C)CC(=O)O)cc1-c1ccc(C(F)(F)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/C32H26F9NO5/c1-15(9-27(43)44)16-3-8-26(46-2)23(12-16)21-5-4-18(30(33,34)35)14-22(21)24-6-7-25-28(47-29(45)42(24)25)17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h3-5,8,10-15,24-25,28H,6-7,9H2,1-2H3,(H,43,44)/t15?,24-,25-,28+/m0/s1
InChIKeyUFKQNPXJDUYGBV-JGWKBQBDSA-N
MW675.54 g/mol
LogP9.39
Rot. Bonds7

About 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid

3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid (PubChem CID 164616043) has the molecular formula C32H26F9NO5 and a molecular weight of 675.54 g/mol. Its IUPAC name is 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid.

Molecular Properties

Compound Name3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid
PubChem CID164616043
Molecular FormulaC32H26F9NO5
Molecular Weight675.54 g/mol
Exact Mass675.17
IUPAC Name3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid
SMILESCOc1ccc(C(C)CC(=O)O)cc1-c1ccc(C(F)(F)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/C32H26F9NO5/c1-15(9-27(43)44)16-3-8-26(46-2)23(12-16)21-5-4-18(30(33,34)35)14-22(21)24-6-7-25-28(47-29(45)42(24)25)17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h3-5,8,10-15,24-25,28H,6-7,9H2,1-2H3,(H,43,44)/t15?,24-,25-,28+/m0/s1
InChIKeyUFKQNPXJDUYGBV-JGWKBQBDSA-N
XLogP9.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.54
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid?
The IUPAC name of 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid (CID 164616043) is 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid.
What is the SMILES notation for 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid?
The canonical SMILES for 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid is COc1ccc(C(C)CC(=O)O)cc1-c1ccc(C(F)(F)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 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid?
The InChIKey is UFKQNPXJDUYGBV-JGWKBQBDSA-N. The full InChI is InChI=1S/C32H26F9NO5/c1-15(9-27(43)44)16-3-8-26(46-2)23(12-16)21-5-4-18(30(33,34)35)14-22(21)24-6-7-25-28(47-29(45)42(24)25)17-10-19(31(36,37)38)13-20(11-17)32(39,40)41/h3-5,8,10-15,24-25,28H,6-7,9H2,1-2H3,(H,43,44)/t15?,24-,25-,28+/m0/s1.
What are the key properties of 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid?
3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid has a molecular weight of 675.54 g/mol, XLogP of 9.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[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-(trifluoromethyl)phenyl]-4-methoxyphenyl]butanoic acid is sourced from PubChem (CID 164616043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).