4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

C23H21F3N6O2S — CID 142145390

IUPAC4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)35-18-7-3-15(4-8-18)19-9-10-28-22(30-19)29-17-5-1-16(2-6-17)20(33)31-11-13-32(14-12-31)21(27)34/h1-10H,11-14H2,(H2,27,34)(H,28,29,30)
InChIKeyQICJNLXATUMKFD-UHFFFAOYSA-N
MW502.52 g/mol
LogP4.34
Rot. Bonds5

About 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide

4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (PubChem CID 142145390) has the molecular formula C23H21F3N6O2S and a molecular weight of 502.52 g/mol. Its IUPAC name is 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
PubChem CID142145390
Molecular FormulaC23H21F3N6O2S
Molecular Weight502.52 g/mol
Exact Mass502.14
IUPAC Name4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide
SMILESNC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1
InChIInChI=1S/C23H21F3N6O2S/c24-23(25,26)35-18-7-3-15(4-8-18)19-9-10-28-22(30-19)29-17-5-1-16(2-6-17)20(33)31-11-13-32(14-12-31)21(27)34/h1-10H,11-14H2,(H2,27,34)(H,28,29,30)
InChIKeyQICJNLXATUMKFD-UHFFFAOYSA-N
XLogP4.34
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide 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

(4-(4-(Benzo(b)thiophen-2-yl)pyrimidin-2-ylamino)phenyl)(4-(pyrrolidin-1-yl)piperidin-1-yl)methanone
CID 9549298
N-{5-[2-(Methylamino)pyrimidin-4-Yl]-2-Oxo-1,2-Dihydropyridin-3-Yl}-4-(Piperidin-1-Yl)benzamide
CID 52936531
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 27
CID 57340675
Jnk-IN-2
CID 57340680
FAK inhibitor 2
CID 138454791
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
(E)-4-(4-(Dimethylamino)but-2-enamido)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)benzamide
CID 25123232
N-(2-aminophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]benzamide
CID 10135838
4-(pyrimidin-4-ylamino)-N-(4-(6-(trifluoromethyl)pyridin-2-yl)thiazol-2-yl)benzamide
CID 11503128
N-Cyanomethyl-4-{2-[4-(1,1-dioxo-1lambda*6*-thiomorpholin-4-ylmethyl)-phenylamino]-pyrimidin-4-yl}-benzamide
CID 25063021
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 25128184
N-(2-aminophenyl)-4-((4-(6-(methylthio)pyridin-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570808

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide (CID 142145390) is 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is NC(=O)N1CCN(C(=O)c2ccc(Nc3nccc(-c4ccc(SC(F)(F)F)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
The InChIKey is QICJNLXATUMKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2S/c24-23(25,26)35-18-7-3-15(4-8-18)19-9-10-28-22(30-19)29-17-5-1-16(2-6-17)20(33)31-11-13-32(14-12-31)21(27)34/h1-10H,11-14H2,(H2,27,34)(H,28,29,30).
What are the key properties of 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide?
4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide has a molecular weight of 502.52 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(trifluoromethylsulfanyl)phenyl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxamide is sourced from PubChem (CID 142145390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).