N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

C25H24ClFN6O — CID 140653427

IUPACN-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3nnn(CCc4cccc(F)c4)c3c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C25H24ClFN6O/c26-21-15-29-24(30-25(34)18-4-2-9-28-14-18)13-20(21)17-6-7-22-23(12-17)33(32-31-22)10-8-16-3-1-5-19(27)11-16/h1,3,5-7,11-13,15,18,28H,2,4,8-10,14H2,(H,29,30,34)
InChIKeyGSSUEXLRQPFFIE-UHFFFAOYSA-N
MW478.96 g/mol
LogP4.47
Rot. Bonds6

About N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide

N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 140653427) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
PubChem CID140653427
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC NameN-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
SMILESO=C(Nc1cc(-c2ccc3nnn(CCc4cccc(F)c4)c3c2)c(Cl)cn1)C1CCCNC1
InChIInChI=1S/C25H24ClFN6O/c26-21-15-29-24(30-25(34)18-4-2-9-28-14-18)13-20(21)17-6-7-22-23(12-17)33(32-31-22)10-8-16-3-1-5-19(27)11-16/h1,3,5-7,11-13,15,18,28H,2,4,8-10,14H2,(H,29,30,34)
InChIKeyGSSUEXLRQPFFIE-UHFFFAOYSA-N
XLogP4.47
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[5-chloro-4-[3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90413612
(3R)-N-[5-chloro-4-[3-[(4-hydroxy-4-methylcyclohexyl)methyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90412692
(3R)-N-[5-chloro-4-[3-[(4-methylsulfonylphenyl)methyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90416192
N-[5-chloro-4-[3-[(4-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653411
N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 140653382
(3R)-N-[5-chloro-4-[3-(2-pyridin-3-ylethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 86299078
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
CID 90413030
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-2-oxospiro[3.3]heptane-6-carboxamide
CID 90413001
(3R)-N-[5-chloro-4-[1-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide;N-[5-chloro-4-[3-(1,3-thiazol-4-ylmethyl)benzimidazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90414253
N-[5-chloro-4-[1-(quinoxalin-6-ylmethyl)-2,3-dihydroindol-6-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90412837
N-[5-chloro-4-[1-(quinolin-6-ylmethyl)-2,3-dihydroindol-6-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90413193
N-[5-chloro-4-[1-[(1-methylbenzimidazol-2-yl)methyl]-2,3-dihydroindol-6-yl]-2-pyridinyl]piperidine-3-carboxamide
CID 90416114

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide (CID 140653427) is N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is O=C(Nc1cc(-c2ccc3nnn(CCc4cccc(F)c4)c3c2)c(Cl)cn1)C1CCCNC1.
What is the InChIKey of N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is GSSUEXLRQPFFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c26-21-15-29-24(30-25(34)18-4-2-9-28-14-18)13-20(21)17-6-7-22-23(12-17)33(32-31-22)10-8-16-3-1-5-19(27)11-16/h1,3,5-7,11-13,15,18,28H,2,4,8-10,14H2,(H,29,30,34).
What are the key properties of N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide?
N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 478.96 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[2-(3-fluorophenyl)ethyl]benzotriazol-5-yl]-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 140653427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).