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

C24H15F6N5O — CID 58587779

IUPAC3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C24H15F6N5O/c25-23(26,27)15-3-1-4-16(12-15)34-22(36)14-6-7-18(24(28,29)30)20(11-14)35-21-17(5-2-9-32-21)19-8-10-31-13-33-19/h1-13H,(H,32,35)(H,34,36)
InChIKeySLERIOIAIFYHAX-UHFFFAOYSA-N
MW503.41 g/mol
LogP6.57
Rot. Bonds5

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

3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 58587779) has the molecular formula C24H15F6N5O and a molecular weight of 503.41 g/mol. Its IUPAC name is 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID58587779
Molecular FormulaC24H15F6N5O
Molecular Weight503.41 g/mol
Exact Mass503.12
IUPAC Name3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1
InChIInChI=1S/C24H15F6N5O/c25-23(26,27)15-3-1-4-16(12-15)34-22(36)14-6-7-18(24(28,29)30)20(11-14)35-21-17(5-2-9-32-21)19-8-10-31-13-33-19/h1-13H,(H,32,35)(H,34,36)
InChIKeySLERIOIAIFYHAX-UHFFFAOYSA-N
XLogP6.57
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975
4-chloro-3-[(3-pyrimidin-4-yl-2-pyridinyl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58396685
dimethyl-[3-[3-[[4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoyl]amino]-5-(trifluoromethyl)phenyl]propyl]azanium
CID 24916922
4-fluoro-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzoic acid
CID 66970398
N-[3-[[3-(6-aminopyrimidin-4-yl)-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 24742866
4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-N-[3-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]benzamide
CID 76824396
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 46846309
N-(3-chlorophenyl)-3-[[3-[(2E,6Z)-3-methyl-4,5-dihydroazocin-8-yl]-2-pyridinyl]amino]-4-(trifluoromethyl)benzamide
CID 143140287
N-[3-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 58587769
3-[3-oxo-3-(2-pyridin-2-ylanilino)prop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125535
4-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396804
N-[4-methyl-3-[[3-[6-[[4-(methylaminomethyl)-2-pyridinyl]amino]pyrimidin-4-yl]-2-pyridinyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 143524340

Frequently Asked Questions

What is the IUPAC name of 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 58587779) is 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(C(F)(F)F)c(Nc2ncccc2-c2ccncn2)c1.
What is the InChIKey of 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is SLERIOIAIFYHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F6N5O/c25-23(26,27)15-3-1-4-16(12-15)34-22(36)14-6-7-18(24(28,29)30)20(11-14)35-21-17(5-2-9-32-21)19-8-10-31-13-33-19/h1-13H,(H,32,35)(H,34,36).
What are the key properties of 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.41 g/mol, XLogP of 6.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58587779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).