N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C38H34F3N7O4 — CID 145293879

IUPACN-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C38H34F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32-33,48-49H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,42,43,47)/t32-,33?/m0/s1
InChIKeyYYKSLEKVXQYCDH-JEFWXSHNSA-N
MW709.73 g/mol
LogP6.70
Rot. Bonds13

About N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 145293879) has the molecular formula C38H34F3N7O4 and a molecular weight of 709.73 g/mol. Its IUPAC name is N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID145293879
Molecular FormulaC38H34F3N7O4
Molecular Weight709.73 g/mol
Exact Mass709.26
IUPAC NameN-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C38H34F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32-33,48-49H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,42,43,47)/t32-,33?/m0/s1
InChIKeyYYKSLEKVXQYCDH-JEFWXSHNSA-N
XLogP6.70
TPSA157.37 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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-[di(propanoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 90644807
2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 24961098
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-(2-anilinopyrimidin-5-yl)-5-[[2-fluoro-5-(2,2,2-trifluoroethyl)benzoyl]amino]-2-methylbenzamide
CID 91386658
N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 59652745
N-(2-aminopyrimidin-5-yl)-2-ethyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 91120622
2-methyl-N-[2-[3-(prop-2-enoylamino)anilino]pyrimidin-5-yl]benzamide
CID 71556767
N-[2-(3-aminoanilino)pyrimidin-5-yl]-5-[[3-(dimethylamino)benzoyl]amino]-2-methylbenzamide
CID 71556057

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of 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) is N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CC(O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1.
What is the InChIKey of N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is YYKSLEKVXQYCDH-JEFWXSHNSA-N. The full InChI is InChI=1S/C38H34F3N7O4/c1-3-33(49)48-32(17-24-9-5-4-6-10-24)36(52)45-27-13-8-14-28(19-27)47-37-42-21-30(22-43-37)46-35(51)31-20-29(16-15-23(31)2)44-34(50)25-11-7-12-26(18-25)38(39,40)41/h3-16,18-22,32-33,48-49H,1,17H2,2H3,(H,44,50)(H,45,52)(H,46,51)(H,42,43,47)/t32-,33?/m0/s1.
What are the key properties of N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 709.73 g/mol, XLogP of 6.70, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(2S)-2-(1-hydroxyprop-2-enylamino)-3-phenylpropanoyl]amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 145293879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).