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

C17H18ClFN4O — CID 138996513

IUPAC(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-13-6-12(7-14(19)8-13)17(24)23-5-1-2-11(9-23)16-20-15(21-22-16)10-3-4-10/h6-8,10-11H,1-5,9H2,(H,20,21,22)
InChIKeyVYSORNPIFUIVTJ-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.49
Rot. Bonds3

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

(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 138996513) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID138996513
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)cc(Cl)c1)N1CCCC(c2n[nH]c(C3CC3)n2)C1
InChIInChI=1S/C17H18ClFN4O/c18-13-6-12(7-14(19)8-13)17(24)23-5-1-2-11(9-23)16-20-15(21-22-16)10-3-4-10/h6-8,10-11H,1-5,9H2,(H,20,21,22)
InChIKeyVYSORNPIFUIVTJ-UHFFFAOYSA-N
XLogP3.49
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 53192223
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 139001025
3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 75476886
(3R)-3-(5-cyclohexyl-1H-1,2,4-triazol-3-yl)-N-ethylpiperidine-1-carboxamide
CID 97350725
(3-chloro-5-fluorophenyl)-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]methanone
CID 97133821
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 53192419
[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 75470359
[5-chloro-6-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56587274
(3,5-difluorophenyl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 125011983
1-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 132972299
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 138996513) is (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is O=C(c1cc(F)cc(Cl)c1)N1CCCC(c2n[nH]c(C3CC3)n2)C1.
What is the InChIKey of (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is VYSORNPIFUIVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-13-6-12(7-14(19)8-13)17(24)23-5-1-2-11(9-23)16-20-15(21-22-16)10-3-4-10/h6-8,10-11H,1-5,9H2,(H,20,21,22).
What are the key properties of (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 348.81 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)-[3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 138996513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).