4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

C33H26F6N4O4 — CID 121434608

IUPAC4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C33H26F6N4O4/c1-16-11-18(30(44)45)3-5-21(16)19-12-24(29(47-2)41-15-19)22-6-4-20(32(34,35)36)14-23(22)25-7-8-26-28(42-31(46)43(25)26)17-9-10-40-27(13-17)33(37,38)39/h3-6,9-15,25-26,28H,7-8H2,1-2H3,(H,42,46)(H,44,45)/t25-,26-,28+/m0/s1
InChIKeyNMYVRFSBROMFOP-UNCTUWKVSA-N
MW656.58 g/mol
LogP7.83
Rot. Bonds6

About 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid

4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (PubChem CID 121434608) has the molecular formula C33H26F6N4O4 and a molecular weight of 656.58 g/mol. Its IUPAC name is 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
PubChem CID121434608
Molecular FormulaC33H26F6N4O4
Molecular Weight656.58 g/mol
Exact Mass656.19
IUPAC Name4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid
SMILESCOc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C33H26F6N4O4/c1-16-11-18(30(44)45)3-5-21(16)19-12-24(29(47-2)41-15-19)22-6-4-20(32(34,35)36)14-23(22)25-7-8-26-28(42-31(46)43(25)26)17-9-10-40-27(13-17)33(37,38)39/h3-6,9-15,25-26,28H,7-8H2,1-2H3,(H,42,46)(H,44,45)/t25-,26-,28+/m0/s1
InChIKeyNMYVRFSBROMFOP-UNCTUWKVSA-N
XLogP7.83
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.58
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The IUPAC name of 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid (CID 121434608) is 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3ccnc(C(F)(F)F)c3)NC(=O)N12.
What is the InChIKey of 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
The InChIKey is NMYVRFSBROMFOP-UNCTUWKVSA-N. The full InChI is InChI=1S/C33H26F6N4O4/c1-16-11-18(30(44)45)3-5-21(16)19-12-24(29(47-2)41-15-19)22-6-4-20(32(34,35)36)14-23(22)25-7-8-26-28(42-31(46)43(25)26)17-9-10-40-27(13-17)33(37,38)39/h3-6,9-15,25-26,28H,7-8H2,1-2H3,(H,42,46)(H,44,45)/t25-,26-,28+/m0/s1.
What are the key properties of 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid?
4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid has a molecular weight of 656.58 g/mol, XLogP of 7.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1R,5S,7aS)-3-oxo-1-[2-(trifluoromethyl)-4-pyridinyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-5-yl]-4-(trifluoromethyl)phenyl]-6-methoxy-3-pyridinyl]-3-methylbenzoic acid is sourced from PubChem (CID 121434608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).