N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

C16H20ClN5O — CID 96981455

IUPACN-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(c2ncn[nH]2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c1-11(13-3-2-4-14(17)9-13)20-16(23)22-7-5-12(6-8-22)15-18-10-19-21-15/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,18,19,21)/t11-/m1/s1
InChIKeyXIGKAQOQJHUVOZ-LLVKDONJSA-N
MW333.82 g/mol
LogP3.11
Rot. Bonds3

About N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide

N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (PubChem CID 96981455) has the molecular formula C16H20ClN5O and a molecular weight of 333.82 g/mol. Its IUPAC name is N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
PubChem CID96981455
Molecular FormulaC16H20ClN5O
Molecular Weight333.82 g/mol
Exact Mass333.14
IUPAC NameN-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCC(c2ncn[nH]2)CC1)c1cccc(Cl)c1
InChIInChI=1S/C16H20ClN5O/c1-11(13-3-2-4-14(17)9-13)20-16(23)22-7-5-12(6-8-22)15-18-10-19-21-15/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,18,19,21)/t11-/m1/s1
InChIKeyXIGKAQOQJHUVOZ-LLVKDONJSA-N
XLogP3.11
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(4-fluoro-3,5-dimethylphenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995548
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-hydroxy-4-methylpiperidine-1-carboxamide
CID 119049218
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-(1-phenoxybutan-2-yl)-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 75512643
N-[1-(3-chlorophenyl)ethyl]-4-(2-pyrazin-2-ylethyl)piperazine-1-carboxamide
CID 154780669
N-[(2S)-1-(4-methylphenyl)butan-2-yl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 96995556
2-methylsulfanyl-2-phenyl-1-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 136513251
(3S)-3-[(carbamoylamino)methyl]-N-[(1R)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxamide
CID 95761695
1-[4-[1-(3-chlorophenyl)ethylamino]piperidin-1-yl]-2-methylpropan-1-one
CID 43747786
N-[1-(3-aminophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 79153018
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8904150
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide (CID 96981455) is N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is C[C@@H](NC(=O)N1CCC(c2ncn[nH]2)CC1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
The InChIKey is XIGKAQOQJHUVOZ-LLVKDONJSA-N. The full InChI is InChI=1S/C16H20ClN5O/c1-11(13-3-2-4-14(17)9-13)20-16(23)22-7-5-12(6-8-22)15-18-10-19-21-15/h2-4,9-12H,5-8H2,1H3,(H,20,23)(H,18,19,21)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide?
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide has a molecular weight of 333.82 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide is sourced from PubChem (CID 96981455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).