N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

C25H18ClF3N4O — CID 58396492

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H18ClF3N4O/c1-15-4-5-16(24(34)33-18-6-7-21(26)20(13-18)25(27,28)29)11-17(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34)
InChIKeyGDFRIWOERSBALW-UHFFFAOYSA-N
MW482.89 g/mol
LogP6.36
Rot. Bonds5

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (PubChem CID 58396492) has the molecular formula C25H18ClF3N4O and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
PubChem CID58396492
Molecular FormulaC25H18ClF3N4O
Molecular Weight482.89 g/mol
Exact Mass482.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide
SMILESCc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1
InChIInChI=1S/C25H18ClF3N4O/c1-15-4-5-16(24(34)33-18-6-7-21(26)20(13-18)25(27,28)29)11-17(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34)
InChIKeyGDFRIWOERSBALW-UHFFFAOYSA-N
XLogP6.36
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.89
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
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N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
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3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
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CID 25138148
N-{4-Methyl-3-[(3-pyrimidin-4-ylpyridin-2-YL)amino]phenyl}-3-(trifluoromethyl)benzamide
CID 16040281
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
Type II inhibitor, 2
CID 11518032

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide (CID 58396492) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1Cc1ncccc1-c1ccncn1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
The InChIKey is GDFRIWOERSBALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N4O/c1-15-4-5-16(24(34)33-18-6-7-21(26)20(13-18)25(27,28)29)11-17(15)12-23-19(3-2-9-31-23)22-8-10-30-14-32-22/h2-11,13-14H,12H2,1H3,(H,33,34).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide has a molecular weight of 482.89 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58396492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).