(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide

C24H27N5O2 — CID 96521978

IUPAC(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
SMILESCn1cc(Nc2cccc(NC(=O)[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c2)cn1
InChIInChI=1S/C24H27N5O2/c1-28-17-22(15-25-28)26-20-10-5-11-21(14-20)27-24(31)19-9-6-12-29(16-19)23(30)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,14-15,17,19,26H,6,9,12-13,16H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyYMPXJGUKMVYYKT-IBGZPJMESA-N
MW417.51 g/mol
LogP3.58
Rot. Bonds6

About (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide

(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide (PubChem CID 96521978) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
PubChem CID96521978
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
SMILESCn1cc(Nc2cccc(NC(=O)[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c2)cn1
InChIInChI=1S/C24H27N5O2/c1-28-17-22(15-25-28)26-20-10-5-11-21(14-20)27-24(31)19-9-6-12-29(16-19)23(30)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,14-15,17,19,26H,6,9,12-13,16H2,1H3,(H,27,31)/t19-/m0/s1
InChIKeyYMPXJGUKMVYYKT-IBGZPJMESA-N
XLogP3.58
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(2-phenylacetyl)-N-pyridin-3-ylpiperidine-3-carboxamide
CID 51937770
N-(3-bromo-4-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55608650
1-[3-[[1-(2-phenylacetyl)piperidine-3-carbonyl]amino]phenyl]pyrazole-3-carboxylic acid
CID 167986303
(3R)-N-(3-ethylphenyl)-1-(2-naphthalen-1-ylacetyl)piperidine-3-carboxamide
CID 94082707
1-(2-phenylacetyl)-N-(4-propan-2-ylphenyl)piperidine-3-carboxamide
CID 55604563
N-(4-methylsulfanylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55607476
N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]cyclopent-3-ene-1-carboxamide
CID 71979985
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55608361
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 46481378
N-(3-methyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 86843484
N-(4-chloro-2-methylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 55604677
(3S)-N-(2,5-dimethylphenyl)-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 51937253

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide (CID 96521978) is (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide is Cn1cc(Nc2cccc(NC(=O)[C@H]3CCCN(C(=O)Cc4ccccc4)C3)c2)cn1.
What is the InChIKey of (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
The InChIKey is YMPXJGUKMVYYKT-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N5O2/c1-28-17-22(15-25-28)26-20-10-5-11-21(14-20)27-24(31)19-9-6-12-29(16-19)23(30)13-18-7-3-2-4-8-18/h2-5,7-8,10-11,14-15,17,19,26H,6,9,12-13,16H2,1H3,(H,27,31)/t19-/m0/s1.
What are the key properties of (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide?
(3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]-1-(2-phenylacetyl)piperidine-3-carboxamide is sourced from PubChem (CID 96521978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).