3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide

C23H24F3N5O — CID 71472549

IUPAC3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C23H24F3N5O/c1-22(2,3)14-20(32)29-17-8-5-9-18(13-17)30-21-27-11-10-19(31-21)28-16-7-4-6-15(12-16)23(24,25)26/h4-13H,14H2,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyGOSSFKDGDNFEDY-UHFFFAOYSA-N
MW443.47 g/mol
LogP6.36
Rot. Bonds6

About 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide

3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide (PubChem CID 71472549) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
PubChem CID71472549
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC Name3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide
SMILESCC(C)(C)CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1
InChIInChI=1S/C23H24F3N5O/c1-22(2,3)14-20(32)29-17-8-5-9-18(13-17)30-21-27-11-10-19(31-21)28-16-7-4-6-15(12-16)23(24,25)26/h4-13H,14H2,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyGOSSFKDGDNFEDY-UHFFFAOYSA-N
XLogP6.36
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[2-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905528
1-[3-[[2-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112905570
2-hydrazinyl-N-[3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 80927624
4-N-[3-(dimethylamino)propyl]-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 23634363
N-[3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112905461
N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 25061536
4-N-(3-phenylpropyl)-2-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899308
N-(2-methylpropyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109297024
2-phenyl-2-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]acetamide
CID 174733828
2-N-[2-(4-methoxyphenyl)ethyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112895537
2-N-cycloheptyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112899975
N-[3-[[4-(pyridin-4-ylmethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112893767

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide (CID 71472549) is 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide is CC(C)(C)CC(=O)Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1.
What is the InChIKey of 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide?
The InChIKey is GOSSFKDGDNFEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-22(2,3)14-20(32)29-17-8-5-9-18(13-17)30-21-27-11-10-19(31-21)28-16-7-4-6-15(12-16)23(24,25)26/h4-13H,14H2,1-3H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide?
3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide has a molecular weight of 443.47 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]butanamide is sourced from PubChem (CID 71472549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).