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

C26H23ClF3N3O3 — CID 146445514

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
SMILESCOc1cccc(C)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1CCCO
InChIInChI=1S/C26H23ClF3N3O3/c1-15-6-4-8-21(36-3)24(15)33(2)25(35)18-9-10-20(27)23(17(18)7-5-11-34)19-14-32-22(26(28,29)30)12-16(19)13-31/h4,6,8-10,12,14,34H,5,7,11H2,1-3H3
InChIKeyDSBPBSGDSRECOK-UHFFFAOYSA-N
MW517.94 g/mol
LogP5.81
Rot. Bonds7

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

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide (PubChem CID 146445514) has the molecular formula C26H23ClF3N3O3 and a molecular weight of 517.94 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
PubChem CID146445514
Molecular FormulaC26H23ClF3N3O3
Molecular Weight517.94 g/mol
Exact Mass517.14
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide
SMILESCOc1cccc(C)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1CCCO
InChIInChI=1S/C26H23ClF3N3O3/c1-15-6-4-8-21(36-3)24(15)33(2)25(35)18-9-10-20(27)23(17(18)7-5-11-34)19-14-32-22(26(28,29)30)12-16(19)13-31/h4,6,8-10,12,14,34H,5,7,11H2,1-3H3
InChIKeyDSBPBSGDSRECOK-UHFFFAOYSA-N
XLogP5.81
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.94
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methylphenoxy]propanoic acid
CID 25159257
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(2-hydroxyethyldisulfanyl)-N-(2-methoxyphenyl)-N-methylbenzamide
CID 141327326
4-chloro-3-[2-cyano-4-(trifluoromethyl)phenyl]-N-[2-(3-hydroxypropoxy)-6-methylphenyl]-N-methylbenzamide
CID 59370340
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
CID 140552391
4-[2-[[4-chloro-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-methoxyphenyl]butanoic acid
CID 68602729
methyl 2-[[4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]benzoyl]-methylamino]-3-fluorobenzoate
CID 68600987
4-chloro-N-[2-cyano-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603063
4-chloro-N-[2-chloro-6-[2-(2H-tetrazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68602128
4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]-3-hydroxybutanoic acid
CID 68603108
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoic acid
CID 68602194
3-[7-[[4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-methoxybenzoyl]-methylamino]-1,3-benzoxazol-2-yl]propanoic acid
CID 68603155
4-chloro-N-[2-chloro-6-[2-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethoxy]phenyl]-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-methylbenzamide
CID 68603878

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide (CID 146445514) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide is COc1cccc(C)c1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1CCCO.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
The InChIKey is DSBPBSGDSRECOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClF3N3O3/c1-15-6-4-8-21(36-3)24(15)33(2)25(35)18-9-10-20(27)23(17(18)7-5-11-34)19-14-32-22(26(28,29)30)12-16(19)13-31/h4,6,8-10,12,14,34H,5,7,11H2,1-3H3.
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide has a molecular weight of 517.94 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-(3-hydroxypropyl)-N-(2-methoxy-6-methylphenyl)-N-methylbenzamide is sourced from PubChem (CID 146445514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).