4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide

C26H23Cl2FN4O2 — CID 167409037

IUPAC4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2cc(Cl)ccc2n1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1
InChIInChI=1S/C26H23Cl2FN4O2/c27-19-4-9-24-18(11-19)3-10-25(31-24)32-26(34)17-1-5-20(6-2-17)33-14-16(13-30-33)15-35-21-7-8-22(28)23(29)12-21/h3-4,7-14,17,20H,1-2,5-6,15H2,(H,31,32,34)
InChIKeyYAMLSGWZUWNAAI-UHFFFAOYSA-N
MW513.40 g/mol
LogP6.83
Rot. Bonds6

About 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide

4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide (PubChem CID 167409037) has the molecular formula C26H23Cl2FN4O2 and a molecular weight of 513.40 g/mol. Its IUPAC name is 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide
PubChem CID167409037
Molecular FormulaC26H23Cl2FN4O2
Molecular Weight513.40 g/mol
Exact Mass512.12
IUPAC Name4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc2cc(Cl)ccc2n1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1
InChIInChI=1S/C26H23Cl2FN4O2/c27-19-4-9-24-18(11-19)3-10-25(31-24)32-26(34)17-1-5-20(6-2-17)33-14-16(13-30-33)15-35-21-7-8-22(28)23(29)12-21/h3-4,7-14,17,20H,1-2,5-6,15H2,(H,31,32,34)
InChIKeyYAMLSGWZUWNAAI-UHFFFAOYSA-N
XLogP6.83
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.40
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide (CID 167409037) is 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide is O=C(Nc1ccc2cc(Cl)ccc2n1)C1CCC(n2cc(COc3ccc(Cl)c(F)c3)cn2)CC1.
What is the InChIKey of 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide?
The InChIKey is YAMLSGWZUWNAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2FN4O2/c27-19-4-9-24-18(11-19)3-10-25(31-24)32-26(34)17-1-5-20(6-2-17)33-14-16(13-30-33)15-35-21-7-8-22(28)23(29)12-21/h3-4,7-14,17,20H,1-2,5-6,15H2,(H,31,32,34).
What are the key properties of 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide?
4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide has a molecular weight of 513.40 g/mol, XLogP of 6.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167409037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).