1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one

C36H40FN5O3 — CID 166346737

IUPAC1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(N4CCC(n5cc(-c6ccc(OC(C)(C)C)cc6)nn5)C4=O)CC3)c(F)c2)cc1C
InChIInChI=1S/C36H40FN5O3/c1-23-6-7-26(20-24(23)2)27-10-13-30(31(37)21-27)34(43)40-17-14-28(15-18-40)41-19-16-33(35(41)44)42-22-32(38-39-42)25-8-11-29(12-9-25)45-36(3,4)5/h6-13,20-22,28,33H,14-19H2,1-5H3
InChIKeyYQKURGAKOORYJF-UHFFFAOYSA-N
MW609.75 g/mol
LogP6.62
Rot. Bonds6

About 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one

1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one (PubChem CID 166346737) has the molecular formula C36H40FN5O3 and a molecular weight of 609.75 g/mol. Its IUPAC name is 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
PubChem CID166346737
Molecular FormulaC36H40FN5O3
Molecular Weight609.75 g/mol
Exact Mass609.31
IUPAC Name1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one
SMILESCc1ccc(-c2ccc(C(=O)N3CCC(N4CCC(n5cc(-c6ccc(OC(C)(C)C)cc6)nn5)C4=O)CC3)c(F)c2)cc1C
InChIInChI=1S/C36H40FN5O3/c1-23-6-7-26(20-24(23)2)27-10-13-30(31(37)21-27)34(43)40-17-14-28(15-18-40)41-19-16-33(35(41)44)42-22-32(38-39-42)25-8-11-29(12-9-25)45-36(3,4)5/h6-13,20-22,28,33H,14-19H2,1-5H3
InChIKeyYQKURGAKOORYJF-UHFFFAOYSA-N
XLogP6.62
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.75
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-(4-chloro-3-fluorophenyl)triazol-1-yl]-1-[1-[2-[2-(4-fluoro-2-methylphenyl)-1,3-thiazol-4-yl]-2-methylpropanoyl]piperidin-4-yl]pyrrolidin-2-one
CID 166344456
[4-(3,4-dimethylphenyl)-2-fluorophenyl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119544749
2-methyl-5-[1-[2-oxo-1-[1-[2-[3-(trifluoromethyl)phenyl]sulfanylpyridine-3-carbonyl]piperidin-4-yl]pyrrolidin-3-yl]triazol-4-yl]-N-phenylbenzamide
CID 166352737
3-[4-(5-methoxy-2-methylphenyl)triazol-1-yl]-1-[1-(2,5,6-trichloro-1-methylindole-3-carbonyl)piperidin-4-yl]pyrrolidin-2-one
CID 166352841
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-(3,4-dimethylphenyl)-2-fluorophenyl]methanone;hydrochloride
CID 119623469
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(3,4-dimethylphenyl)-2-fluorophenyl]methanone
CID 119663065
(4-aminopiperidin-1-yl)-[2-fluoro-4-(4-methoxyphenyl)phenyl]methanone
CID 119375419
6-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174992
(4-methoxy-2-methylphenyl)-[4-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)triazol-1-yl]piperidin-1-yl]methanone
CID 91892032
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]triazol-1-yl]piperidine-1-carboxylate
CID 164553855

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one (CID 166346737) is 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one is Cc1ccc(-c2ccc(C(=O)N3CCC(N4CCC(n5cc(-c6ccc(OC(C)(C)C)cc6)nn5)C4=O)CC3)c(F)c2)cc1C.
What is the InChIKey of 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one?
The InChIKey is YQKURGAKOORYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN5O3/c1-23-6-7-26(20-24(23)2)27-10-13-30(31(37)21-27)34(43)40-17-14-28(15-18-40)41-19-16-33(35(41)44)42-22-32(38-39-42)25-8-11-29(12-9-25)45-36(3,4)5/h6-13,20-22,28,33H,14-19H2,1-5H3.
What are the key properties of 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one?
1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one has a molecular weight of 609.75 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3,4-dimethylphenyl)-2-fluorobenzoyl]piperidin-4-yl]-3-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 166346737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).