(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone

C22H23ClFN5O — CID 140736687

IUPAC(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone
SMILESCN(Cc1ccc(F)cc1)c1nc(C2CCNCC2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O/c1-28(14-15-6-8-17(24)9-7-15)22-26-20(16-10-12-25-13-11-16)27-29(22)21(30)18-4-2-3-5-19(18)23/h2-9,16,25H,10-14H2,1H3
InChIKeyAAQTZMKWMDZBMT-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.86
Rot. Bonds5

About (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone

(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone (PubChem CID 140736687) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone
PubChem CID140736687
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone
SMILESCN(Cc1ccc(F)cc1)c1nc(C2CCNCC2)nn1C(=O)c1ccccc1Cl
InChIInChI=1S/C22H23ClFN5O/c1-28(14-15-6-8-17(24)9-7-15)22-26-20(16-10-12-25-13-11-16)27-29(22)21(30)18-4-2-3-5-19(18)23/h2-9,16,25H,10-14H2,1H3
InChIKeyAAQTZMKWMDZBMT-UHFFFAOYSA-N
XLogP3.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone (CID 140736687) is (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone is CN(Cc1ccc(F)cc1)c1nc(C2CCNCC2)nn1C(=O)c1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone?
The InChIKey is AAQTZMKWMDZBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c1-28(14-15-6-8-17(24)9-7-15)22-26-20(16-10-12-25-13-11-16)27-29(22)21(30)18-4-2-3-5-19(18)23/h2-9,16,25H,10-14H2,1H3.
What are the key properties of (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone?
(2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone has a molecular weight of 427.91 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-piperidin-4-yl-1,2,4-triazol-1-yl]methanone is sourced from PubChem (CID 140736687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).