4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide

C26H23ClF3N3O3 — CID 90690105

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCCO
InChIInChI=1S/C26H23ClF3N3O3/c1-15-5-3-7-23(36-2)20(15)13-33-25(35)18-11-19(22(27)9-16(18)6-4-8-34)21-14-32-24(26(28,29)30)10-17(21)12-31/h3,5,7,9-11,14,34H,4,6,8,13H2,1-2H3,(H,33,35)
InChIKeyHJCPAFFRTRYGSQ-UHFFFAOYSA-N
MW517.94 g/mol
LogP5.46
Rot. Bonds8

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide (PubChem CID 90690105) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
PubChem CID90690105
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
SMILESCOc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCCO
InChIInChI=1S/C26H23ClF3N3O3/c1-15-5-3-7-23(36-2)20(15)13-33-25(35)18-11-19(22(27)9-16(18)6-4-8-34)21-14-32-24(26(28,29)30)10-17(21)12-31/h3,5,7,9-11,14,34H,4,6,8,13H2,1-2H3,(H,33,35)
InChIKeyHJCPAFFRTRYGSQ-UHFFFAOYSA-N
XLogP5.46
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide (CID 90690105) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide is COc1cccc(C)c1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCCO.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
The InChIKey is HJCPAFFRTRYGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-15-5-3-7-23(36-2)20(15)13-33-25(35)18-11-19(22(27)9-16(18)6-4-8-34)21-14-32-24(26(28,29)30)10-17(21)12-31/h3,5,7,9-11,14,34H,4,6,8,13H2,1-2H3,(H,33,35).
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide has a molecular weight of 517.94 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide is sourced from PubChem (CID 90690105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).