2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C29H23ClF3N3O2 — CID 126561129

IUPAC2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C29H23ClF3N3O2/c1-2-18-5-3-7-20(13-18)28(38)36-25-10-9-23(30)16-24(25)26-15-21(11-12-34-26)27(37)35-17-19-6-4-8-22(14-19)29(31,32)33/h3-16H,2,17H2,1H3,(H,35,37)(H,36,38)
InChIKeyACVXCLVQRMXUNJ-UHFFFAOYSA-N
MW537.97 g/mol
LogP7.17
Rot. Bonds7

About 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 126561129) has the molecular formula C29H23ClF3N3O2 and a molecular weight of 537.97 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID126561129
Molecular FormulaC29H23ClF3N3O2
Molecular Weight537.97 g/mol
Exact Mass537.14
IUPAC Name2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C29H23ClF3N3O2/c1-2-18-5-3-7-20(13-18)28(38)36-25-10-9-23(30)16-24(25)26-15-21(11-12-34-26)27(37)35-17-19-6-4-8-22(14-19)29(31,32)33/h3-16H,2,17H2,1H3,(H,35,37)(H,36,38)
InChIKeyACVXCLVQRMXUNJ-UHFFFAOYSA-N
XLogP7.17
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.97
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-[[4-chloro-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]-2,3,3-trimethylbutanoate
CID 154514583
3-N-[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]benzene-1,3-dicarboxamide
CID 154462794
1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-methoxyethyl)amino]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 87061130
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87060930
2-[2-[[3-(piperazin-1-ylmethyl)benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66588097
1-N-[4-(diethylamino)-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]-3-N-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]-3-N-methylbenzene-1,3-dicarboxamide
CID 123772078
1-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methyl]indole-4-carboxylic acid
CID 66588121
2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-(3-oxo-3-piperazin-1-ylpropoxy)ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 66587703
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-ethylanilino)methyl]benzamide
CID 84554495
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propanoic acid;2-[5-(diethylamino)-2-[[3-[3-[2-[2-[2-[4-(3-methylphenyl)-4-oxobutoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 161440060
3-(trifluoromethyl)-N-[[3-[[[3-(trifluoromethyl)benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 4076220
2-[5-(ethylamino)-2-[[3-[3-[2-[2-[2-[3-[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-oxopiperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propyl]benzoyl]amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 87061081

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 126561129) is 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CCc1cccc(C(=O)Nc2ccc(Cl)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is ACVXCLVQRMXUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClF3N3O2/c1-2-18-5-3-7-20(13-18)28(38)36-25-10-9-23(30)16-24(25)26-15-21(11-12-34-26)27(37)35-17-19-6-4-8-22(14-19)29(31,32)33/h3-16H,2,17H2,1H3,(H,35,37)(H,36,38).
What are the key properties of 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 537.97 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(3-ethylbenzoyl)amino]phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 126561129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).