N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide

C24H25F3N4O — CID 58834495

IUPACN-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
SMILESCC(C)[C@H](CNC(=O)c1ccc(Nc2ccncc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O/c1-16(2)22(31-20-9-5-18(6-10-20)24(25,26)27)15-29-23(32)17-3-7-19(8-4-17)30-21-11-13-28-14-12-21/h3-14,16,22,31H,15H2,1-2H3,(H,28,30)(H,29,32)/t22-/m0/s1
InChIKeyPBNMVEUDZJDURE-QFIPXVFZSA-N
MW442.49 g/mol
LogP5.71
Rot. Bonds8

About N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide

N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide (PubChem CID 58834495) has the molecular formula C24H25F3N4O and a molecular weight of 442.49 g/mol. Its IUPAC name is N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide.

Molecular Properties

Compound NameN-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
PubChem CID58834495
Molecular FormulaC24H25F3N4O
Molecular Weight442.49 g/mol
Exact Mass442.20
IUPAC NameN-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide
SMILESCC(C)[C@H](CNC(=O)c1ccc(Nc2ccncc2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H25F3N4O/c1-16(2)22(31-20-9-5-18(6-10-20)24(25,26)27)15-29-23(32)17-3-7-19(8-4-17)30-21-11-13-28-14-12-21/h3-14,16,22,31H,15H2,1-2H3,(H,28,30)(H,29,32)/t22-/m0/s1
InChIKeyPBNMVEUDZJDURE-QFIPXVFZSA-N
XLogP5.71
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.49
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methyl-N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]butanamide
CID 58834443
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[2-[[6-(pyridin-4-ylamino)pyridazin-3-yl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 42111935
3-N-(2-methylpropyl)-5-N-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarboxamide
CID 109102234
N-(1-chloro-3-methylbutan-2-yl)-4-(trifluoromethyl)aniline
CID 23160674
4-(trifluoromethyl)-N-(2,5,5-trimethylhexan-3-yl)aniline
CID 59205123
N-(1-amino-3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 65190896
N-(pyridin-4-ylmethyl)-2-[4-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109259190
(3R)-4-methyl-3-[4-(trifluoromethyl)anilino]pentanenitrile
CID 66968951
N-[2-(2-methylpropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86976279
N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide?
The IUPAC name of N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide (CID 58834495) is N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide.
What is the SMILES notation for N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide?
The canonical SMILES for N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide is CC(C)[C@H](CNC(=O)c1ccc(Nc2ccncc2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide?
The InChIKey is PBNMVEUDZJDURE-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25F3N4O/c1-16(2)22(31-20-9-5-18(6-10-20)24(25,26)27)15-29-23(32)17-3-7-19(8-4-17)30-21-11-13-28-14-12-21/h3-14,16,22,31H,15H2,1-2H3,(H,28,30)(H,29,32)/t22-/m0/s1.
What are the key properties of N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide?
N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide has a molecular weight of 442.49 g/mol, XLogP of 5.71, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-methyl-2-[4-(trifluoromethyl)anilino]butyl]-4-(pyridin-4-ylamino)benzamide is sourced from PubChem (CID 58834495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).