(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

C20H24ClN5O2 — CID 45166670

IUPAC(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCC(Cn2cc(C(=O)N3CCCC3)nn2)C1
InChIInChI=1S/C20H24ClN5O2/c21-17-7-3-6-16(11-17)19(27)25-10-4-5-15(12-25)13-26-14-18(22-23-26)20(28)24-8-1-2-9-24/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2
InChIKeyAQRVTBBREGHXSI-UHFFFAOYSA-N
MW401.90 g/mol
LogP2.72
Rot. Bonds4

About (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone

(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (PubChem CID 45166670) has the molecular formula C20H24ClN5O2 and a molecular weight of 401.90 g/mol. Its IUPAC name is (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
PubChem CID45166670
Molecular FormulaC20H24ClN5O2
Molecular Weight401.90 g/mol
Exact Mass401.16
IUPAC Name(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCC(Cn2cc(C(=O)N3CCCC3)nn2)C1
InChIInChI=1S/C20H24ClN5O2/c21-17-7-3-6-16(11-17)19(27)25-10-4-5-15(12-25)13-26-14-18(22-23-26)20(28)24-8-1-2-9-24/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2
InChIKeyAQRVTBBREGHXSI-UHFFFAOYSA-N
XLogP2.72
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.90
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(4-chlorobenzyl)-4-(2-isoxazolidinylcarbonyl)-1H-1,2,3-triazole
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1-(2-chlorobenzyl)-N-[(1-isobutyl-4-piperidinyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 25395891
1-(4-chlorobenzyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 26326600
1-(4-chlorobenzyl)-N-{[1-(2-phenylethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide
CID 26405790
2-[(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-4-chloro-N-methylaniline
CID 30936110
1-(2-chlorobenzyl)-N-[(1-cyclopentyl-4-piperidinyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 42095805
1-(2-chlorobenzyl)-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42190395
N-((1-benzylpiperidin-4-yl)methyl)-1-(3-chlorobenzyl)-1H-1,2,3-triazole-4-carboxamide
CID 42594133
1-[2-(1-{[1-(2-chloro-4-fluorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperidinyl)ethyl]-2-pyrrolidinone
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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone (CID 45166670) is (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is O=C(c1cccc(Cl)c1)N1CCCC(Cn2cc(C(=O)N3CCCC3)nn2)C1.
What is the InChIKey of (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
The InChIKey is AQRVTBBREGHXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O2/c21-17-7-3-6-16(11-17)19(27)25-10-4-5-15(12-25)13-26-14-18(22-23-26)20(28)24-8-1-2-9-24/h3,6-7,11,14-15H,1-2,4-5,8-10,12-13H2.
What are the key properties of (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone?
(3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 401.90 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[3-[[4-(pyrrolidine-1-carbonyl)triazol-1-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 45166670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).