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

C23H21ClFN7O — CID 11784568

IUPAC[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21ClFN7O/c24-18-4-6-20(7-5-18)32-21(15-31-26-10-11-27-31)28-29-22(32)16-8-12-30(13-9-16)23(33)17-2-1-3-19(25)14-17/h1-7,10-11,14,16H,8-9,12-13,15H2
InChIKeyVLIXGVJICOKWRC-UHFFFAOYSA-N
MW465.92 g/mol
LogP3.72
Rot. Bonds5

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

[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 11784568) has the molecular formula C23H21ClFN7O and a molecular weight of 465.92 g/mol. Its IUPAC name is [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
PubChem CID11784568
Molecular FormulaC23H21ClFN7O
Molecular Weight465.92 g/mol
Exact Mass465.15
IUPAC Name[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H21ClFN7O/c24-18-4-6-20(7-5-18)32-21(15-31-26-10-11-27-31)28-29-22(32)16-8-12-30(13-9-16)23(33)17-2-1-3-19(25)14-17/h1-7,10-11,14,16H,8-9,12-13,15H2
InChIKeyVLIXGVJICOKWRC-UHFFFAOYSA-N
XLogP3.72
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.92
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 59347552
(3-fluorophenyl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 22585654
[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]piperidin-1-yl]-(3-fluorophenyl)methanone
CID 54583006
(3-fluorophenyl)-[4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 70736916
(3-fluorophenyl)-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 110423668
(3-fluorophenyl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53032681
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
[4-(3,4-difluorophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 86345157
(3-fluorophenyl)-[4-[6-methyl-3-(piperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852061
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
(4-cyclopentylpiperazin-1-yl)-(3-fluorophenyl)methanone
CID 764831

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone (CID 11784568) is [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCC(c2nnc(Cn3nccn3)n2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is VLIXGVJICOKWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN7O/c24-18-4-6-20(7-5-18)32-21(15-31-26-10-11-27-31)28-29-22(32)16-8-12-30(13-9-16)23(33)17-2-1-3-19(25)14-17/h1-7,10-11,14,16H,8-9,12-13,15H2.
What are the key properties of [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone?
[4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 465.92 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-chlorophenyl)-5-(triazol-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 11784568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).