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]cyclobutane-1-carboxylic acid

C33H26F9NO5 — CID 71526637

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]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)C2)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/C33H26F9NO5/c1-47-27-7-2-15(16-8-18(9-16)29(44)45)12-24(27)22-4-3-19(31(34,35)36)14-23(22)25-5-6-26-28(48-30(46)43(25)26)17-10-20(32(37,38)39)13-21(11-17)33(40,41)42/h2-4,7,10-14,16,18,25-26,28H,5-6,8-9H2,1H3,(H,44,45)/t16?,18?,25-,26-,28+/m0/s1
InChIKeyVHUXWKLCNFBNEC-XCTPAORVSA-N
MW687.56 g/mol
LogP9.39
Rot. Bonds6

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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic acid (PubChem CID 71526637) has the molecular formula C33H26F9NO5 and a molecular weight of 687.56 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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic acid
PubChem CID71526637
Molecular FormulaC33H26F9NO5
Molecular Weight687.56 g/mol
Exact Mass687.17
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]cyclobutane-1-carboxylic acid
SMILESCOc1ccc(C2CC(C(=O)O)C2)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/C33H26F9NO5/c1-47-27-7-2-15(16-8-18(9-16)29(44)45)12-24(27)22-4-3-19(31(34,35)36)14-23(22)25-5-6-26-28(48-30(46)43(25)26)17-10-20(32(37,38)39)13-21(11-17)33(40,41)42/h2-4,7,10-14,16,18,25-26,28H,5-6,8-9H2,1H3,(H,44,45)/t16?,18?,25-,26-,28+/m0/s1
InChIKeyVHUXWKLCNFBNEC-XCTPAORVSA-N
XLogP9.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.56
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]cyclobutane-1-carboxylic acid with MolForge

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

Launch Full Analysis

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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic acid (CID 71526637) 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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic acid is COc1ccc(C2CC(C(=O)O)C2)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]cyclobutane-1-carboxylic acid?
The InChIKey is VHUXWKLCNFBNEC-XCTPAORVSA-N. The full InChI is InChI=1S/C33H26F9NO5/c1-47-27-7-2-15(16-8-18(9-16)29(44)45)12-24(27)22-4-3-19(31(34,35)36)14-23(22)25-5-6-26-28(48-30(46)43(25)26)17-10-20(32(37,38)39)13-21(11-17)33(40,41)42/h2-4,7,10-14,16,18,25-26,28H,5-6,8-9H2,1H3,(H,44,45)/t16?,18?,25-,26-,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]cyclobutane-1-carboxylic 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]cyclobutane-1-carboxylic acid has a molecular weight of 687.56 g/mol, XLogP of 9.39, 6 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]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 71526637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).