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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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).