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

C17H18ClFN4O — CID 91914641

IUPAC(2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCC(n2cnnc2C2CC2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-15-4-3-12(19)9-14(15)17(24)22-7-5-13(6-8-22)23-10-20-21-16(23)11-1-2-11/h3-4,9-11,13H,1-2,5-8H2
InChIKeyOEZOTCDWRMIMQL-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.43
Rot. Bonds3

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

(2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone (PubChem CID 91914641) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
PubChem CID91914641
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name(2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone
SMILESO=C(c1cc(F)ccc1Cl)N1CCC(n2cnnc2C2CC2)CC1
InChIInChI=1S/C17H18ClFN4O/c18-15-4-3-12(19)9-14(15)17(24)22-7-5-13(6-8-22)23-10-20-21-16(23)11-1-2-11/h3-4,9-11,13H,1-2,5-8H2
InChIKeyOEZOTCDWRMIMQL-UHFFFAOYSA-N
XLogP3.43
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone (CID 91914641) is (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone is O=C(c1cc(F)ccc1Cl)N1CCC(n2cnnc2C2CC2)CC1.
What is the InChIKey of (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
The InChIKey is OEZOTCDWRMIMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c18-15-4-3-12(19)9-14(15)17(24)22-7-5-13(6-8-22)23-10-20-21-16(23)11-1-2-11/h3-4,9-11,13H,1-2,5-8H2.
What are the key properties of (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone?
(2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone has a molecular weight of 348.81 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-fluorophenyl)-[4-(3-cyclopropyl-1,2,4-triazol-4-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 91914641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).