N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide

C32H23ClF6N6O2 — CID 158682232

IUPACN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N5O.C8H6F3NO/c1-14-5-7-18(31-22(34)15-3-2-4-17(11-15)24(26,27)28)12-20(14)33-23-29-10-9-19(32-23)16-6-8-21(25)30-13-16;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-13H,1H3,(H,31,34)(H,29,32,33);1-4H,(H2,12,13)
InChIKeyIFGXHCHVGCULHR-UHFFFAOYSA-N
MW673.02 g/mol
LogP8.32
Rot. Bonds6

About N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide

N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide (PubChem CID 158682232) has the molecular formula C32H23ClF6N6O2 and a molecular weight of 673.02 g/mol. Its IUPAC name is N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide
PubChem CID158682232
Molecular FormulaC32H23ClF6N6O2
Molecular Weight673.02 g/mol
Exact Mass672.15
IUPAC NameN-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1.NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H17ClF3N5O.C8H6F3NO/c1-14-5-7-18(31-22(34)15-3-2-4-17(11-15)24(26,27)28)12-20(14)33-23-29-10-9-19(32-23)16-6-8-21(25)30-13-16;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-13H,1H3,(H,31,34)(H,29,32,33);1-4H,(H2,12,13)
InChIKeyIFGXHCHVGCULHR-UHFFFAOYSA-N
XLogP8.32
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.02
LogP ≤ 58.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58774802
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-3,5-bis(trifluoromethyl)benzamide;hydrobromide
CID 66555548
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
3-(ethylamino)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 10051332
3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]-5-(trifluoromethyl)benzamide
CID 138982669
4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]-2-(trifluoromethyl)benzenediazonium tetrafluoroborate
CID 134883424
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
3-[(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 138857895
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-methyl-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 138319688
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-2-(trifluoromethyl)benzamide
CID 141117667
[2-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]-2-(trifluoromethyl)anilino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 25126232

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide (CID 158682232) is N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nccc(-c2ccc(Cl)nc2)n1.NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide?
The InChIKey is IFGXHCHVGCULHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O.C8H6F3NO/c1-14-5-7-18(31-22(34)15-3-2-4-17(11-15)24(26,27)28)12-20(14)33-23-29-10-9-19(32-23)16-6-8-21(25)30-13-16;9-8(10,11)6-3-1-2-5(4-6)7(12)13/h2-13H,1H3,(H,31,34)(H,29,32,33);1-4H,(H2,12,13).
What are the key properties of N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide?
N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide has a molecular weight of 673.02 g/mol, XLogP of 8.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(6-chloro-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158682232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).