1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one

C25H22F4N4O2 — CID 25227216

IUPAC1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1cc(Nc2cc(C(F)(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22F4N4O2/c1-15-12-32(14-30-15)22-9-8-20(11-23(22)35-3)31-21-10-18(25(27,28)29)13-33(24(21)34)16(2)17-4-6-19(26)7-5-17/h4-14,16,31H,1-3H3/t16-/m0/s1
InChIKeyGAOSJEMCOWISFC-INIZCTEOSA-N
MW486.47 g/mol
LogP5.86
Rot. Bonds6

About 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one

1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 25227216) has the molecular formula C25H22F4N4O2 and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one
PubChem CID25227216
Molecular FormulaC25H22F4N4O2
Molecular Weight486.47 g/mol
Exact Mass486.17
IUPAC Name1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1cc(Nc2cc(C(F)(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C25H22F4N4O2/c1-15-12-32(14-30-15)22-9-8-20(11-23(22)35-3)31-21-10-18(25(27,28)29)13-33(24(21)34)16(2)17-4-6-19(26)7-5-17/h4-14,16,31H,1-3H3/t16-/m0/s1
InChIKeyGAOSJEMCOWISFC-INIZCTEOSA-N
XLogP5.86
TPSA61.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one (CID 25227216) is 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one is COc1cc(Nc2cc(C(F)(F)F)cn([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is GAOSJEMCOWISFC-INIZCTEOSA-N. The full InChI is InChI=1S/C25H22F4N4O2/c1-15-12-32(14-30-15)22-9-8-20(11-23(22)35-3)31-21-10-18(25(27,28)29)13-33(24(21)34)16(2)17-4-6-19(26)7-5-17/h4-14,16,31H,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one?
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 486.47 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 25227216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).