(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

C36H28F9N3O3 — CID 121443155

IUPAC(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C36H28F9N3O3/c1-17-10-19(18(2)49)4-6-24(17)20-5-9-30(51-3)26(13-20)27-16-46-31(36(43,44)45)15-25(27)28-7-8-29-32(47-33(50)48(28)29)21-11-22(34(37,38)39)14-23(12-21)35(40,41)42/h4-6,9-16,28-29,32H,7-8H2,1-3H3,(H,47,50)/t28-,29-,32+/m0/s1
InChIKeyKWQIJSNEXBNQEP-LYVYPOQBSA-N
MW721.62 g/mol
LogP9.96
Rot. Bonds6

About (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one

(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (PubChem CID 121443155) has the molecular formula C36H28F9N3O3 and a molecular weight of 721.62 g/mol. Its IUPAC name is (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
PubChem CID121443155
Molecular FormulaC36H28F9N3O3
Molecular Weight721.62 g/mol
Exact Mass721.20
IUPAC Name(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one
SMILESCOc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12
InChIInChI=1S/C36H28F9N3O3/c1-17-10-19(18(2)49)4-6-24(17)20-5-9-30(51-3)26(13-20)27-16-46-31(36(43,44)45)15-25(27)28-7-8-29-32(47-33(50)48(28)29)21-11-22(34(37,38)39)14-23(12-21)35(40,41)42/h4-6,9-16,28-29,32H,7-8H2,1-3H3,(H,47,50)/t28-,29-,32+/m0/s1
InChIKeyKWQIJSNEXBNQEP-LYVYPOQBSA-N
XLogP9.96
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.62
LogP ≤ 59.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one (CID 121443155) is (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is COc1ccc(-c2ccc(C(C)=O)cc2C)cc1-c1cnc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)NC(=O)N12.
What is the InChIKey of (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
The InChIKey is KWQIJSNEXBNQEP-LYVYPOQBSA-N. The full InChI is InChI=1S/C36H28F9N3O3/c1-17-10-19(18(2)49)4-6-24(17)20-5-9-30(51-3)26(13-20)27-16-46-31(36(43,44)45)15-25(27)28-7-8-29-32(47-33(50)48(28)29)21-11-22(34(37,38)39)14-23(12-21)35(40,41)42/h4-6,9-16,28-29,32H,7-8H2,1-3H3,(H,47,50)/t28-,29-,32+/m0/s1.
What are the key properties of (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one?
(1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one has a molecular weight of 721.62 g/mol, XLogP of 9.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7aS)-5-[5-[5-(4-acetyl-2-methylphenyl)-2-methoxyphenyl]-2-(trifluoromethyl)-4-pyridinyl]-1-[3,5-bis(trifluoromethyl)phenyl]-1,2,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 121443155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).