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

C17H18ClFN4O — CID 53192419

IUPAC(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-14-9-12(19)3-4-13(14)17(24)23-7-5-11(6-8-23)16-20-15(21-22-16)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,21,22)
InChIKeyMIDMDWDXCJVKOZ-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.49
Rot. Bonds3

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

(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 53192419) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID53192419
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)cc1Cl)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-14-9-12(19)3-4-13(14)17(24)23-7-5-11(6-8-23)16-20-15(21-22-16)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,21,22)
InChIKeyMIDMDWDXCJVKOZ-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

(2-bromophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 163340265
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2,6-dimethoxy-3-pyridinyl)methanone
CID 53192405
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 53192403
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-thiophen-3-ylmethanone
CID 53192432
(3-chloro-4-pyridinyl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 118790896
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]methanone
CID 73168116
(2-chloro-4-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916558
(3-chloro-4-fluorophenyl)-[(3S)-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 124568710
N-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 139001025
(4-fluoro-2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128721430
(2-chloro-4-fluorophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46797435
(2-chloro-4-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259329

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 53192419) is (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(F)cc1Cl)N1CCC(c2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is MIDMDWDXCJVKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-14-9-12(19)3-4-13(14)17(24)23-7-5-11(6-8-23)16-20-15(21-22-16)10-1-2-10/h3-4,9-11H,1-2,5-8H2,(H,20,21,22).
What are the key properties of (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
(2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-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 (2-chloro-4-fluorophenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 53192419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).