(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

C27H25F6N3O2 — CID 87200336

IUPAC(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N(C)C(C)c3cccc(C(F)(F)F)n3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F6N3O2/c1-16(21-8-5-9-24(34-21)27(31,32)33)35(2)23-15-22(17-6-4-7-20(14-17)38-3)36(25(23)37)19-12-10-18(11-13-19)26(28,29)30/h4-14,16,22-23H,15H2,1-3H3/t16?,22-,23-/m1/s1
InChIKeyKEOCHEXLRJGZIR-OWBZPZHYSA-N
MW537.50 g/mol
LogP6.67
Rot. Bonds6

About (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one

(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (PubChem CID 87200336) has the molecular formula C27H25F6N3O2 and a molecular weight of 537.50 g/mol. Its IUPAC name is (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
PubChem CID87200336
Molecular FormulaC27H25F6N3O2
Molecular Weight537.50 g/mol
Exact Mass537.19
IUPAC Name(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
SMILESCOc1cccc([C@H]2C[C@@H](N(C)C(C)c3cccc(C(F)(F)F)n3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C27H25F6N3O2/c1-16(21-8-5-9-24(34-21)27(31,32)33)35(2)23-15-22(17-6-4-7-20(14-17)38-3)36(25(23)37)19-12-10-18(11-13-19)26(28,29)30/h4-14,16,22-23H,15H2,1-3H3/t16?,22-,23-/m1/s1
InChIKeyKEOCHEXLRJGZIR-OWBZPZHYSA-N
XLogP6.67
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one (CID 87200336) is (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is COc1cccc([C@H]2C[C@@H](N(C)C(C)c3cccc(C(F)(F)F)n3)C(=O)N2c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
The InChIKey is KEOCHEXLRJGZIR-OWBZPZHYSA-N. The full InChI is InChI=1S/C27H25F6N3O2/c1-16(21-8-5-9-24(34-21)27(31,32)33)35(2)23-15-22(17-6-4-7-20(14-17)38-3)36(25(23)37)19-12-10-18(11-13-19)26(28,29)30/h4-14,16,22-23H,15H2,1-3H3/t16?,22-,23-/m1/s1.
What are the key properties of (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one?
(3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one has a molecular weight of 537.50 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-(3-methoxyphenyl)-3-[methyl-[1-[6-(trifluoromethyl)-2-pyridinyl]ethyl]amino]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 87200336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).