[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

C24H31F3N4O2 — CID 55980227

IUPAC[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H31F3N4O2/c1-33-21-17-31(20-8-6-7-19(15-20)24(25,26)27)28-22(21)23(32)30-13-9-18(10-14-30)16-29-11-4-2-3-5-12-29/h6-8,15,17-18H,2-5,9-14,16H2,1H3
InChIKeyNLIIXLIKCBJREG-UHFFFAOYSA-N
MW464.53 g/mol
LogP4.63
Rot. Bonds5

About [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone

[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (PubChem CID 55980227) has the molecular formula C24H31F3N4O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
PubChem CID55980227
Molecular FormulaC24H31F3N4O2
Molecular Weight464.53 g/mol
Exact Mass464.24
IUPAC Name[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
SMILESCOc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC(CN2CCCCCC2)CC1
InChIInChI=1S/C24H31F3N4O2/c1-33-21-17-31(20-8-6-7-19(15-20)24(25,26)27)28-22(21)23(32)30-13-9-18(10-14-30)16-29-11-4-2-3-5-12-29/h6-8,15,17-18H,2-5,9-14,16H2,1H3
InChIKeyNLIIXLIKCBJREG-UHFFFAOYSA-N
XLogP4.63
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685195
4-hydroxy-1-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 166225003
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 56807375
[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55512361
N-(1-benzylpiperidin-3-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55655458
2-[4-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 55512346
[2-(4-chlorophenyl)morpholin-4-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone
CID 55947639
N-(2-ethoxyphenyl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24624365
[2-[benzyl(methyl)amino]-2-oxoethyl] 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 55511006
(4-chlorophenyl)methyl 4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylate
CID 18272683
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 24622193
N-[(2,4-dimethoxyphenyl)methyl]-4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 55577176

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The IUPAC name of [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone (CID 55980227) is [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The canonical SMILES for [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is COc1cn(-c2cccc(C(F)(F)F)c2)nc1C(=O)N1CCC(CN2CCCCCC2)CC1.
What is the InChIKey of [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
The InChIKey is NLIIXLIKCBJREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N4O2/c1-33-21-17-31(20-8-6-7-19(15-20)24(25,26)27)28-22(21)23(32)30-13-9-18(10-14-30)16-29-11-4-2-3-5-12-29/h6-8,15,17-18H,2-5,9-14,16H2,1H3.
What are the key properties of [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone?
[4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone has a molecular weight of 464.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-ylmethyl)piperidin-1-yl]-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 55980227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).