4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide

C14H12ClF3N4O — CID 146252488

IUPAC4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C14H12ClF3N4O/c1-2-19-12(23)8-3-5-9(6-4-8)21-13-20-7-10(11(15)22-13)14(16,17)18/h3-7H,2H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyKTBYNBVOSUDDPN-UHFFFAOYSA-N
MW344.72 g/mol
LogP3.64
Rot. Bonds4

About 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide

4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide (PubChem CID 146252488) has the molecular formula C14H12ClF3N4O and a molecular weight of 344.72 g/mol. Its IUPAC name is 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
PubChem CID146252488
Molecular FormulaC14H12ClF3N4O
Molecular Weight344.72 g/mol
Exact Mass344.07
IUPAC Name4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1
InChIInChI=1S/C14H12ClF3N4O/c1-2-19-12(23)8-3-5-9(6-4-8)21-13-20-7-10(11(15)22-13)14(16,17)18/h3-7H,2H2,1H3,(H,19,23)(H,20,21,22)
InChIKeyKTBYNBVOSUDDPN-UHFFFAOYSA-N
XLogP3.64
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.72
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yloxy-hydroxy-oxophosphanium
CID 87325956
[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-methylbutan-2-yl]-hydroxy-oxophosphanium
CID 87326899
3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]propyl-ethylphosphinate
CID 154433575
tert-butyl N-[3-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]butyl]-N-ethylcarbamate
CID 123891383
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
4-chloro-N-(3-propylsulfanylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 86658167
methyl 4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
CID 141359201
(1R,8S)-4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylic acid
CID 142779638
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
2-chloro-N-ethyl-6-(trifluoromethyl)benzamide
CID 123341300
methane;4-[[4-[[(1R,2S)-2-(propan-2-ylcarbamoyl)cyclopentyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 158253335

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide?
The IUPAC name of 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide (CID 146252488) is 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide?
The canonical SMILES for 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Cl)n2)cc1.
What is the InChIKey of 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide?
The InChIKey is KTBYNBVOSUDDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N4O/c1-2-19-12(23)8-3-5-9(6-4-8)21-13-20-7-10(11(15)22-13)14(16,17)18/h3-7H,2H2,1H3,(H,19,23)(H,20,21,22).
What are the key properties of 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide?
4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide has a molecular weight of 344.72 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-ethylbenzamide is sourced from PubChem (CID 146252488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).