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

C25H21ClF3N3O3 — CID 91407797

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCCO
InChIInChI=1S/C25H21ClF3N3O3/c1-35-22-7-3-2-5-16(22)13-32-24(34)18-11-19(21(26)9-15(18)6-4-8-33)20-14-31-23(25(27,28)29)10-17(20)12-30/h2-3,5,7,9-11,14,33H,4,6,8,13H2,1H3,(H,32,34)
InChIKeyZKOKDQOQYKKMML-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.16
Rot. Bonds8

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

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide (PubChem CID 91407797) has the molecular formula C25H21ClF3N3O3 and a molecular weight of 503.91 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide
PubChem CID91407797
Molecular FormulaC25H21ClF3N3O3
Molecular Weight503.91 g/mol
Exact Mass503.12
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide
SMILESCOc1ccccc1CNC(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1CCCO
InChIInChI=1S/C25H21ClF3N3O3/c1-35-22-7-3-2-5-16(22)13-32-24(34)18-11-19(21(26)9-15(18)6-4-8-33)20-14-31-23(25(27,28)29)10-17(20)12-30/h2-3,5,7,9-11,14,33H,4,6,8,13H2,1H3,(H,32,34)
InChIKeyZKOKDQOQYKKMML-UHFFFAOYSA-N
XLogP5.16
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.16
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-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide (CID 91407797) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide is COc1ccccc1CNC(=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-methoxyphenyl)methyl]benzamide?
The InChIKey is ZKOKDQOQYKKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N3O3/c1-35-22-7-3-2-5-16(22)13-32-24(34)18-11-19(21(26)9-15(18)6-4-8-33)20-14-31-23(25(27,28)29)10-17(20)12-30/h2-3,5,7,9-11,14,33H,4,6,8,13H2,1H3,(H,32,34).
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-[(2-methoxyphenyl)methyl]benzamide has a molecular weight of 503.91 g/mol, XLogP of 5.16, 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-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 91407797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).