(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C18H22ClN5O — CID 90653954

IUPAC(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C18H22ClN5O/c19-15-11-14(3-4-16(15)23-7-1-2-8-23)18(25)24-9-5-13(6-10-24)17-20-12-21-22-17/h3-4,11-13H,1-2,5-10H2,(H,20,21,22)
InChIKeyBPEOWNCWWCJTIK-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.08
Rot. Bonds3

About (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 90653954) has the molecular formula C18H22ClN5O and a molecular weight of 359.86 g/mol. Its IUPAC name is (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID90653954
Molecular FormulaC18H22ClN5O
Molecular Weight359.86 g/mol
Exact Mass359.15
IUPAC Name(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC(c2ncn[nH]2)CC1
InChIInChI=1S/C18H22ClN5O/c19-15-11-14(3-4-16(15)23-7-1-2-8-23)18(25)24-9-5-13(6-10-24)17-20-12-21-22-17/h3-4,11-13H,1-2,5-10H2,(H,20,21,22)
InChIKeyBPEOWNCWWCJTIK-UHFFFAOYSA-N
XLogP3.08
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-nitrophenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 75509471
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(3-chloro-4-pyrrolidin-1-ylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 131917647
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CID 131918079
6-[(3R)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1,4-dihydroquinoxaline-2,3-dione
CID 99947738
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 72877246
pyrrolidin-1-yl-[(3S,5S)-5-[4-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]piperidin-3-yl]methanone
CID 133118108
5-chloro-6-[3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyridine-3-carboxamide
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4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
(3-chloro-4-pyrrolidin-1-ylphenyl)-[3-(1-hydroxycyclopropyl)piperidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 90653954) is (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(N2CCCC2)c(Cl)c1)N1CCC(c2ncn[nH]2)CC1.
What is the InChIKey of (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is BPEOWNCWWCJTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O/c19-15-11-14(3-4-16(15)23-7-1-2-8-23)18(25)24-9-5-13(6-10-24)17-20-12-21-22-17/h3-4,11-13H,1-2,5-10H2,(H,20,21,22).
What are the key properties of (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 359.86 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-pyrrolidin-1-ylphenyl)-[4-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 90653954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).