2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide

C26H24ClF3N4O3 — CID 59370328

IUPAC2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCN
InChIInChI=1S/C26H24ClF3N4O3/c1-15-6-4-7-21(36-3)24(15)34(2)25(35)18-11-17(20(27)12-22(18)37-9-5-8-31)19-14-33-23(26(28,29)30)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9,31H2,1-3H3
InChIKeyJGUHGQCRGULLRO-UHFFFAOYSA-N
MW532.95 g/mol
LogP5.61
Rot. Bonds8

About 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide

2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide (PubChem CID 59370328) has the molecular formula C26H24ClF3N4O3 and a molecular weight of 532.95 g/mol. Its IUPAC name is 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
PubChem CID59370328
Molecular FormulaC26H24ClF3N4O3
Molecular Weight532.95 g/mol
Exact Mass532.15
IUPAC Name2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
SMILESCOc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCN
InChIInChI=1S/C26H24ClF3N4O3/c1-15-6-4-7-21(36-3)24(15)34(2)25(35)18-11-17(20(27)12-22(18)37-9-5-8-31)19-14-33-23(26(28,29)30)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9,31H2,1-3H3
InChIKeyJGUHGQCRGULLRO-UHFFFAOYSA-N
XLogP5.61
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.95
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The IUPAC name of 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide (CID 59370328) is 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide.
What is the SMILES notation for 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The canonical SMILES for 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide is COc1cccc(C)c1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCN.
What is the InChIKey of 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The InChIKey is JGUHGQCRGULLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3N4O3/c1-15-6-4-7-21(36-3)24(15)34(2)25(35)18-11-17(20(27)12-22(18)37-9-5-8-31)19-14-33-23(26(28,29)30)10-16(19)13-32/h4,6-7,10-12,14H,5,8-9,31H2,1-3H3.
What are the key properties of 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide has a molecular weight of 532.95 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropoxy)-4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide is sourced from PubChem (CID 59370328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).