N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

About N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 19308934) has the molecular formula C34H29ClF3N3O4S and a molecular weight of 668.14 g/mol. Its IUPAC name is N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID	19308934
Molecular Formula	C34H29ClF3N3O4S
Molecular Weight	668.14 g/mol
Exact Mass	667.15
IUPAC Name	N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILES	CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChI	InChI=1S/C34H29ClF3N3O4S/c1-3-30(33(44)40-28-17-14-23(35)19-27(28)34(36,37)38)46-26-11-7-10-24(20-26)39-32(43)29(18-21-12-15-25(45-2)16-13-21)41-31(42)22-8-5-4-6-9-22/h4-20,30H,3H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b29-18+
InChIKey	TVYOLYZQZWREIM-RDRPBHBLSA-N
XLogP	8.29
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.14
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 19308934) is N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCC(Sc1cccc(NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.

What is the InChIKey of N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is TVYOLYZQZWREIM-RDRPBHBLSA-N. The full InChI is InChI=1S/C34H29ClF3N3O4S/c1-3-30(33(44)40-28-17-14-23(35)19-27(28)34(36,37)38)46-26-11-7-10-24(20-26)39-32(43)29(18-21-12-15-25(45-2)16-13-21)41-31(42)22-8-5-4-6-9-22/h4-20,30H,3H2,1-2H3,(H,39,43)(H,40,44)(H,41,42)/b29-18+.

What are the key properties of N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 668.14 g/mol, XLogP of 8.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxobutan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19308934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).