N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

About N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190422) has the molecular formula C35H31ClF3N3O6S and a molecular weight of 714.16 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name	N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID	22190422
Molecular Formula	C35H31ClF3N3O6S
Molecular Weight	714.16 g/mol
Exact Mass	713.16
IUPAC Name	N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILES	COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc(OC)c1OC
InChI	InChI=1S/C35H31ClF3N3O6S/c1-20(32(43)41-27-19-23(35(37,38)39)10-15-26(27)36)49-25-13-11-24(12-14-25)40-34(45)28(42-33(44)22-8-6-5-7-9-22)16-21-17-29(46-2)31(48-4)30(18-21)47-3/h5-20H,1-4H3,(H,40,45)(H,41,43)(H,42,44)/b28-16-
InChIKey	ZEZIOQJVPKNXJL-NTFVMDSBSA-N
XLogP	7.91
TPSA	114.99 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.16
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190422) is N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1cc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2ccc(SC(C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)cc(OC)c1OC.

What is the InChIKey of N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

The InChIKey is ZEZIOQJVPKNXJL-NTFVMDSBSA-N. The full InChI is InChI=1S/C35H31ClF3N3O6S/c1-20(32(43)41-27-19-23(35(37,38)39)10-15-26(27)36)49-25-13-11-24(12-14-25)40-34(45)28(42-33(44)22-8-6-5-7-9-22)16-21-17-29(46-2)31(48-4)30(18-21)47-3/h5-20H,1-4H3,(H,40,45)(H,41,43)(H,42,44)/b28-16-.

What are the key properties of N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide?

N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 714.16 g/mol, XLogP of 7.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).