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

C38H29ClF3N3O4S — CID 22190702

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

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 22190702) has the molecular formula C38H29ClF3N3O4S and a molecular weight of 716.18 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• PubChem CID: 22190702
• Molecular Formula: C38H29ClF3N3O4S
• Molecular Weight: 716.18 g/mol
• Exact Mass: 715.15
• IUPAC Name: N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
• SMILES: O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C38H29ClF3N3O4S/c39-32-20-13-28(38(40,41)42)22-33(32)44-35(46)24-50-31-18-14-29(15-19-31)43-37(48)34(45-36(47)27-9-5-2-6-10-27)21-25-11-16-30(17-12-25)49-23-26-7-3-1-4-8-26/h1-22H,23-24H2,(H,43,48)(H,44,46)(H,45,47)/b34-21-
• InChIKey: XRTUKAGCRTXLOV-ZXSNDDASSA-N
• XLogP: 9.08
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.18
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide (CID 22190702) is N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(OCc3ccccc3)cc2)NC(=O)c2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is XRTUKAGCRTXLOV-ZXSNDDASSA-N. The full InChI is InChI=1S/C38H29ClF3N3O4S/c39-32-20-13-28(38(40,41)42)22-33(32)44-35(46)24-50-31-18-14-29(15-19-31)43-37(48)34(45-36(47)27-9-5-2-6-10-27)21-25-11-16-30(17-12-25)49-23-26-7-3-1-4-8-26/h1-22H,23-24H2,(H,43,48)(H,44,46)(H,45,47)/b34-21-.

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

N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 716.18 g/mol, XLogP of 9.08, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 22190702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).