1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one

C28H22ClF6N3O3 — CID 143815636

IUPAC1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1cc(Cl)cc(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)c1=O
InChIInChI=1S/C28H22ClF6N3O3/c1-4-22(17-7-18(27(30,31)32)10-19(8-17)28(33,34)35)38-13-20(29)11-21(26(38)40)25(39)16-5-6-23(24(9-16)41-3)37-12-15(2)36-14-37/h5-14,22H,4H2,1-3H3
InChIKeyHDAWCZJFBYRBIS-UHFFFAOYSA-N
MW597.94 g/mol
LogP7.27
Rot. Bonds7

About 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one

1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one (PubChem CID 143815636) has the molecular formula C28H22ClF6N3O3 and a molecular weight of 597.94 g/mol. Its IUPAC name is 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one
PubChem CID143815636
Molecular FormulaC28H22ClF6N3O3
Molecular Weight597.94 g/mol
Exact Mass597.13
IUPAC Name1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1cc(Cl)cc(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)c1=O
InChIInChI=1S/C28H22ClF6N3O3/c1-4-22(17-7-18(27(30,31)32)10-19(8-17)28(33,34)35)38-13-20(29)11-21(26(38)40)25(39)16-5-6-23(24(9-16)41-3)37-12-15(2)36-14-37/h5-14,22H,4H2,1-3H3
InChIKeyHDAWCZJFBYRBIS-UHFFFAOYSA-N
XLogP7.27
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.94
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 153216978
5-chloro-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[(1S)-1-(3,4,5-trifluorophenyl)ethyl]pyridin-2-one
CID 58110805
2-[3,5-bis(trifluoromethyl)phenyl]-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]acetamide
CID 72543944
5-chloro-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[hydroxy-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one
CID 70271783
[2-(4-fluorophenyl)phenyl]-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanone
CID 166069593
1-(4-but-1-en-2-yl-2-methoxyphenyl)-4-methylimidazole
CID 91094143
2-[2-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-2-(3,4,5-trifluorophenyl)ethoxy]isoindole-1,3-dione
CID 161044372
5-(4-fluorophenyl)-3-[hydroxy-[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyridin-2-one;5-(4-fluorophenyl)-3-[3-methyl-4-(4-methylimidazol-1-yl)benzoyl]-1-[1-(3,4,5-trifluorophenyl)propyl]pyridin-2-one
CID 159539860
3-methoxy-4-(4-methylimidazol-1-yl)benzohydrazide;dihydrochloride
CID 66607849
5-chloro-1-[3-hydroxy-1-(3,4,5-trifluorophenyl)propyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridin-2-one;2-[3-[5-chloro-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-2-oxo-1-pyridinyl]-3-(3,4,5-trifluorophenyl)propoxy]isoindole-1,3-dione
CID 158577400
1-[1-(4-fluorophenyl)ethyl]-3-[N-hydroxy-C-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]carbonimidoyl]pyridin-2-one
CID 76705799
5-chloro-1-[(1R)-2-hydroxy-1-(3-iodophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)anilino]pyridin-2-one
CID 70270658

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one?
The IUPAC name of 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one (CID 143815636) is 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one.
What is the SMILES notation for 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one?
The canonical SMILES for 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one is CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)n1cc(Cl)cc(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)c1=O.
What is the InChIKey of 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one?
The InChIKey is HDAWCZJFBYRBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6N3O3/c1-4-22(17-7-18(27(30,31)32)10-19(8-17)28(33,34)35)38-13-20(29)11-21(26(38)40)25(39)16-5-6-23(24(9-16)41-3)37-12-15(2)36-14-37/h5-14,22H,4H2,1-3H3.
What are the key properties of 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one?
1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one has a molecular weight of 597.94 g/mol, XLogP of 7.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3,5-bis(trifluoromethyl)phenyl]propyl]-5-chloro-3-[3-methoxy-4-(4-methylimidazol-1-yl)benzoyl]pyridin-2-one is sourced from PubChem (CID 143815636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).