4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide

C25H35N5O2 — CID 95832530

IUPAC4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC[C@H](c2ccccc2CC2(C(N)=O)CCN(Cc3cnn(C)c3)CC2)C1
InChIInChI=1S/C25H35N5O2/c1-19(31)30-11-5-7-22(18-30)23-8-4-3-6-21(23)14-25(24(26)32)9-12-29(13-10-25)17-20-15-27-28(2)16-20/h3-4,6,8,15-16,22H,5,7,9-14,17-18H2,1-2H3,(H2,26,32)/t22-/m0/s1
InChIKeyLJXULDCESJQIQN-QFIPXVFZSA-N
MW437.59 g/mol
LogP2.46
Rot. Bonds6

About 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide

4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide (PubChem CID 95832530) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
PubChem CID95832530
Molecular FormulaC25H35N5O2
Molecular Weight437.59 g/mol
Exact Mass437.28
IUPAC Name4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC[C@H](c2ccccc2CC2(C(N)=O)CCN(Cc3cnn(C)c3)CC2)C1
InChIInChI=1S/C25H35N5O2/c1-19(31)30-11-5-7-22(18-30)23-8-4-3-6-21(23)14-25(24(26)32)9-12-29(13-10-25)17-20-15-27-28(2)16-20/h3-4,6,8,15-16,22H,5,7,9-14,17-18H2,1-2H3,(H2,26,32)/t22-/m0/s1
InChIKeyLJXULDCESJQIQN-QFIPXVFZSA-N
XLogP2.46
TPSA84.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-(1-acetylpiperidin-3-yl)phenyl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 110262581
4-[[2-(1-acetylpiperidin-3-yl)phenyl]methyl]-1-benzoylpiperidine-4-carboxamide
CID 110262588
(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 95872001
(1R)-N-methyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
CID 97400469
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201982
[(2R)-8-[(1-methylpyrazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]-pyrrolidin-1-ylmethanone
CID 97383858
(1R,9S)-5-[(4-acetylpiperazin-1-yl)methyl]-11-[(1-methylpyrazol-4-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500992
3-[3-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrazin-2-yl]benzamide
CID 95819300
N,N-dimethyl-1'-[(1-methylpyrazol-4-yl)methyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-amine
CID 134079367
[4-methyl-2-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 92639352
(1-benzylcyclobutyl)-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71854094
1-[1-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97493667

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The IUPAC name of 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide (CID 95832530) is 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide is CC(=O)N1CCC[C@H](c2ccccc2CC2(C(N)=O)CCN(Cc3cnn(C)c3)CC2)C1.
What is the InChIKey of 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
The InChIKey is LJXULDCESJQIQN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-19(31)30-11-5-7-22(18-30)23-8-4-3-6-21(23)14-25(24(26)32)9-12-29(13-10-25)17-20-15-27-28(2)16-20/h3-4,6,8,15-16,22H,5,7,9-14,17-18H2,1-2H3,(H2,26,32)/t22-/m0/s1.
What are the key properties of 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide?
4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3R)-1-acetylpiperidin-3-yl]phenyl]methyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 95832530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).