N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C31H32ClF3N4O4S — CID 66640870

About N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 66640870) has the molecular formula C31H32ClF3N4O4S and a molecular weight of 649.14 g/mol. Its IUPAC name is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
• PubChem CID: 66640870
• Molecular Formula: C31H32ClF3N4O4S
• Molecular Weight: 649.14 g/mol
• Exact Mass: 648.18
• IUPAC Name: N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide
• SMILES: O=C(Nc1ccc(N2CCC(CO)CC2)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSCCO)c1
• InChI: InChI=1S/C31H32ClF3N4O4S/c32-27-6-4-21(15-26(27)31(33,34)35)17-36-38-30(43)25-16-24(39-10-8-20(18-41)9-11-39)5-7-28(25)37-29(42)23-3-1-2-22(14-23)19-44-13-12-40/h1-7,14-17,20,40-41H,8-13,18-19H2,(H,37,42)(H,38,43)/b36-17-
• InChIKey: KDTJDYRMQLFFRL-RODHXAHZSA-N
• XLogP: 5.81
• TPSA: 114.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.14
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The IUPAC name of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 66640870) is N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

What is the SMILES notation for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The canonical SMILES for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide is O=C(Nc1ccc(N2CCC(CO)CC2)cc1C(=O)N/N=C\c1ccc(Cl)c(C(F)(F)F)c1)c1cccc(CSCCO)c1.

What is the InChIKey of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

The InChIKey is KDTJDYRMQLFFRL-RODHXAHZSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4S/c32-27-6-4-21(15-26(27)31(33,34)35)17-36-38-30(43)25-16-24(39-10-8-20(18-41)9-11-39)5-7-28(25)37-29(42)23-3-1-2-22(14-23)19-44-13-12-40/h1-7,14-17,20,40-41H,8-13,18-19H2,(H,37,42)(H,38,43)/b36-17-.

What are the key properties of N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide?

N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 649.14 g/mol, XLogP of 5.81, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]-2-[[3-(2-hydroxyethylsulfanylmethyl)benzoyl]amino]-5-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 66640870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).