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

C32H25F3N6O4 — CID 71556766

IUPACN-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)N(C(=O)C=C)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C32H25F3N6O4/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/h4-18H,1-2H2,3H3,(H,38,44)(H,39,45)(H,36,37,40)
InChIKeyJHNSUMYPGNIIBI-UHFFFAOYSA-N
MW614.58 g/mol
LogP6.28
Rot. Bonds9

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

N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71556766) has the molecular formula C32H25F3N6O4 and a molecular weight of 614.58 g/mol. Its IUPAC name is N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID71556766
Molecular FormulaC32H25F3N6O4
Molecular Weight614.58 g/mol
Exact Mass614.19
IUPAC NameN-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESC=CC(=O)N(C(=O)C=C)c1cccc(Nc2ncc(NC(=O)c3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)cn2)c1
InChIInChI=1S/C32H25F3N6O4/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/h4-18H,1-2H2,3H3,(H,38,44)(H,39,45)(H,36,37,40)
InChIKeyJHNSUMYPGNIIBI-UHFFFAOYSA-N
XLogP6.28
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.58
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 71556766) is N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is C=CC(=O)N(C(=O)C=C)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(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is JHNSUMYPGNIIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N6O4/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/h4-18H,1-2H2,3H3,(H,38,44)(H,39,45)(H,36,37,40).
What are the key properties of N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-[3-[di(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 614.58 g/mol, XLogP of 6.28, 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(prop-2-enoyl)amino]anilino]pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71556766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).