1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C18H25F3N4O2 — CID 134029919

IUPAC1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)15-7-12-25(22-15)13-16(26)23-10-5-14(6-11-23)17(27)24-8-3-1-2-4-9-24/h7,12,14H,1-6,8-11,13H2
InChIKeyWHDSMLGZTWXESW-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.54
Rot. Bonds3

About 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 134029919) has the molecular formula C18H25F3N4O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID134029919
Molecular FormulaC18H25F3N4O2
Molecular Weight386.42 g/mol
Exact Mass386.19
IUPAC Name1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C18H25F3N4O2/c19-18(20,21)15-7-12-25(22-15)13-16(26)23-10-5-14(6-11-23)17(27)24-8-3-1-2-4-9-24/h7,12,14H,1-6,8-11,13H2
InChIKeyWHDSMLGZTWXESW-UHFFFAOYSA-N
XLogP2.54
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
(1-ethyl-1H-pyrazol-3-yl){4-[(4-methylpiperidino)methyl]-1-azepanyl}methanone
CID 91919817
1-(1-Methyl-1H-pyrazole-5-carbonyl)-2-[(4-methylpiperidin-1-YL)methyl]azepane
CID 124072895
N,N-dimethyl-2-[4-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperazin-1-yl]acetamide
CID 39948535
N-methyl-1-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidine-4-carboxamide
CID 71899330
3-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-piperidinyl)-N,N-dimethylpropanamide
CID 72900477
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851
(6S)-10-(cyclopropylmethyl)-1-methyl-4-(1-methylpyrazole-3-carbonyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97190216
[1-(difluoromethyl)pyrazol-3-yl]-[(3R)-3-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 97191887
(1-ethylpyrazol-3-yl)-[(4S)-4-[(4-methylpiperidin-1-yl)methyl]azepan-1-yl]methanone
CID 99766925
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-[1-(2,2-difluoroethyl)pyrazol-3-yl]methanone
CID 119050418
2-Cyclohex-2-en-1-yl-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 121533078

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 134029919) is 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is WHDSMLGZTWXESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2/c19-18(20,21)15-7-12-25(22-15)13-16(26)23-10-5-14(6-11-23)17(27)24-8-3-1-2-4-9-24/h7,12,14H,1-6,8-11,13H2.
What are the key properties of 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 386.42 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 134029919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).