4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide

C29H30ClF3N6O2 — CID 22040390

IUPAC4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCCN4CCCCC4)c3)ccc21
InChIInChI=1S/C29H30ClF3N6O2/c1-38-26-9-7-20(17-24(26)37-28(38)36-19-6-8-23(30)22(16-19)29(31,32)33)41-21-10-12-34-25(18-21)27(40)35-11-5-15-39-13-3-2-4-14-39/h6-10,12,16-18H,2-5,11,13-15H2,1H3,(H,35,40)(H,36,37)
InChIKeyFSMCLPHVSQNJNY-UHFFFAOYSA-N
MW587.05 g/mol
LogP6.78
Rot. Bonds9

About 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide

4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide (PubChem CID 22040390) has the molecular formula C29H30ClF3N6O2 and a molecular weight of 587.05 g/mol. Its IUPAC name is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
PubChem CID22040390
Molecular FormulaC29H30ClF3N6O2
Molecular Weight587.05 g/mol
Exact Mass586.21
IUPAC Name4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide
SMILESCn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCCN4CCCCC4)c3)ccc21
InChIInChI=1S/C29H30ClF3N6O2/c1-38-26-9-7-20(17-24(26)37-28(38)36-19-6-8-23(30)22(16-19)29(31,32)33)41-21-10-12-34-25(18-21)27(40)35-11-5-15-39-13-3-2-4-14-39/h6-10,12,16-18H,2-5,11,13-15H2,1H3,(H,35,40)(H,36,37)
InChIKeyFSMCLPHVSQNJNY-UHFFFAOYSA-N
XLogP6.78
TPSA84.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.05
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?
The IUPAC name of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide (CID 22040390) is 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide is Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)nc2cc(Oc3ccnc(C(=O)NCCCN4CCCCC4)c3)ccc21.
What is the InChIKey of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?
The InChIKey is FSMCLPHVSQNJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O2/c1-38-26-9-7-20(17-24(26)37-28(38)36-19-6-8-23(30)22(16-19)29(31,32)33)41-21-10-12-34-25(18-21)27(40)35-11-5-15-39-13-3-2-4-14-39/h6-10,12,16-18H,2-5,11,13-15H2,1H3,(H,35,40)(H,36,37).
What are the key properties of 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide?
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide has a molecular weight of 587.05 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-piperidin-1-ylpropyl)pyridine-2-carboxamide is sourced from PubChem (CID 22040390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).