N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide

C17H20ClN5O — CID 122139781

IUPACN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCC(n2cncn2)C1
InChIInChI=1S/C17H20ClN5O/c18-13-4-1-3-12(7-13)15-8-16(15)21-17(24)22-6-2-5-14(9-22)23-11-19-10-20-23/h1,3-4,7,10-11,14-16H,2,5-6,8-9H2,(H,21,24)/t14?,15-,16+/m0/s1
InChIKeyRCYYLNFSAYXMPF-MERJSTESSA-N
MW345.83 g/mol
LogP2.83
Rot. Bonds3

About N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide

N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide (PubChem CID 122139781) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
PubChem CID122139781
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC NameN-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCC(n2cncn2)C1
InChIInChI=1S/C17H20ClN5O/c18-13-4-1-3-12(7-13)15-8-16(15)21-17(24)22-6-2-5-14(9-22)23-11-19-10-20-23/h1,3-4,7,10-11,14-16H,2,5-6,8-9H2,(H,21,24)/t14?,15-,16+/m0/s1
InChIKeyRCYYLNFSAYXMPF-MERJSTESSA-N
XLogP2.83
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R)-2-phenylcyclopropyl]-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 100840660
2-(3-chlorophenoxy)-2-methyl-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 97069948
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 95775493
(3R)-N-[2-(3-cyanophenyl)ethyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124739550
N-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-1,4-dioxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 97011138
(3S,4S)-1-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122012883
(3R)-N-(1-cyclohexyl-1,2,4-triazol-3-yl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124617527
(3S)-N-(2,5-diethylphenyl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124721744
(1-phenylcyclopropyl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95761368
(5R)-N-[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-2-oxa-7-azaspiro[4.4]nonane-7-carboxamide
CID 99107522
(3R)-N-(4-ethyl-3-fluorophenyl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124594461
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-[(3S)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 95736394

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide (CID 122139781) is N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide is O=C(N[C@@H]1C[C@H]1c1cccc(Cl)c1)N1CCCC(n2cncn2)C1.
What is the InChIKey of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide?
The InChIKey is RCYYLNFSAYXMPF-MERJSTESSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-13-4-1-3-12(7-13)15-8-16(15)21-17(24)22-6-2-5-14(9-22)23-11-19-10-20-23/h1,3-4,7,10-11,14-16H,2,5-6,8-9H2,(H,21,24)/t14?,15-,16+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide?
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide has a molecular weight of 345.83 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 122139781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).