N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C25H18ClF3N6O2 — CID 59652745

IUPACN-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccccc3)nc2)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-10-9-18(35-24(37)34-17-8-4-5-15(11-17)25(27,28)29)12-20(21)22(36)32-19-13-30-23(31-14-19)33-16-6-2-1-3-7-16/h1-14H,(H,32,36)(H,30,31,33)(H2,34,35,37)
InChIKeyXQBZZQOQZCTDKF-UHFFFAOYSA-N
MW526.91 g/mol
LogP6.79
Rot. Bonds6

About N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide

N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 59652745) has the molecular formula C25H18ClF3N6O2 and a molecular weight of 526.91 g/mol. Its IUPAC name is N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID59652745
Molecular FormulaC25H18ClF3N6O2
Molecular Weight526.91 g/mol
Exact Mass526.11
IUPAC NameN-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccccc3)nc2)c1
InChIInChI=1S/C25H18ClF3N6O2/c26-21-10-9-18(35-24(37)34-17-8-4-5-15(11-17)25(27,28)29)12-20(21)22(36)32-19-13-30-23(31-14-19)33-16-6-2-1-3-7-16/h1-14H,(H,32,36)(H,30,31,33)(H2,34,35,37)
InChIKeyXQBZZQOQZCTDKF-UHFFFAOYSA-N
XLogP6.79
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.91
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
2-amino-5-chloro-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 114921483
5-amino-2-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28543225
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
N-[4-chloro-3-[2-[2-(4-hydroxyanilino)pyrimidin-5-yl]acetyl]phenyl]-3-(trifluoromethyl)benzamide
CID 123289085
5-anilino-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109289576
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395
2-chloro-N-(4-methyl-3-pyridinyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846956

Frequently Asked Questions

What is the IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 59652745) is N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(Cl)c(C(=O)Nc2cnc(Nc3ccccc3)nc2)c1.
What is the InChIKey of N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is XQBZZQOQZCTDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF3N6O2/c26-21-10-9-18(35-24(37)34-17-8-4-5-15(11-17)25(27,28)29)12-20(21)22(36)32-19-13-30-23(31-14-19)33-16-6-2-1-3-7-16/h1-14H,(H,32,36)(H,30,31,33)(H2,34,35,37).
What are the key properties of N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 526.91 g/mol, XLogP of 6.79, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 59652745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).