N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C32H29F3N6O4 — CID 90644807

IUPACN-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCC(=O)N(C(=O)CC)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C32H29F3N6O4/c1-4-27(42)41(28(43)5-2)25-11-7-10-22(15-25)40-31-36-17-24(18-37-31)39-30(45)26-16-23(13-12-19(26)3)38-29(44)20-8-6-9-21(14-20)32(33,34)35/h6-18H,4-5H2,1-3H3,(H,38,44)(H,39,45)(H,36,37,40)
InChIKeyUQEZQAFDAVFONW-UHFFFAOYSA-N
MW618.62 g/mol
LogP6.73
Rot. Bonds9

About N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 90644807) has the molecular formula C32H29F3N6O4 and a molecular weight of 618.62 g/mol. Its IUPAC name is N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID90644807
Molecular FormulaC32H29F3N6O4
Molecular Weight618.62 g/mol
Exact Mass618.22
IUPAC NameN-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCCC(=O)N(C(=O)CC)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C32H29F3N6O4/c1-4-27(42)41(28(43)5-2)25-11-7-10-22(15-25)40-31-36-17-24(18-37-31)39-30(45)26-16-23(13-12-19(26)3)38-29(44)20-8-6-9-21(14-20)32(33,34)35/h6-18H,4-5H2,1-3H3,(H,38,44)(H,39,45)(H,36,37,40)
InChIKeyUQEZQAFDAVFONW-UHFFFAOYSA-N
XLogP6.73
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.62
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methyl-N-[2-[3-[[2-(prop-2-enoylamino)acetyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 71556703
5-[3-[[5-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]amino]pyrimidin-2-yl]amino]anilino]-5-oxopentanoic acid;prop-2-enamide
CID 145293912
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
CID 71556057
2-methyl-N-[2-[3-[[3-phenyl-2-(prop-2-enoylamino)propanoyl]amino]anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 129047624
N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 145293879
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
N-[5-[3-(dimethylamino)propyl-methylamino]-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68846552
2-methyl-N-(2-methylpyrimidin-5-yl)-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 144732168
N-(5-methoxy-3-pyridinyl)-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68845366
N-(4-chloro-3-formylphenyl)-3-(trifluoromethyl)benzamide;ethyl 3-[[5-(methylamino)pyrimidin-2-yl]amino]benzoate
CID 143609632
N-(4-fluorophenyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109268482

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 90644807) is N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is CCC(=O)N(C(=O)CC)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is UQEZQAFDAVFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N6O4/c1-4-27(42)41(28(43)5-2)25-11-7-10-22(15-25)40-31-36-17-24(18-37-31)39-30(45)26-16-23(13-12-19(26)3)38-29(44)20-8-6-9-21(14-20)32(33,34)35/h6-18H,4-5H2,1-3H3,(H,38,44)(H,39,45)(H,36,37,40).
What are the key properties of N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 618.62 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 90644807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).