N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide

C31H29ClF5N3O — CID 20666483

About N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide

N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide (PubChem CID 20666483) has the molecular formula C31H29ClF5N3O and a molecular weight of 590.04 g/mol. Its IUPAC name is N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide
• PubChem CID: 20666483
• Molecular Formula: C31H29ClF5N3O
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.19
• IUPAC Name: N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide
• SMILES: [C-]#[N+]C1(c2ccccc2)CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)Cl)c2)c2ccccc2)CC1
• InChI: InChI=1S/C31H29ClF5N3O/c1-38-29(24-11-7-4-8-12-24)14-17-40(18-15-29)27(23-9-5-3-6-10-23)28(41)39(2)16-13-22-19-25(30(32,33)34)21-26(20-22)31(35,36)37/h3-12,19-21,27H,13-18H2,2H3
• InChIKey: JHKXSIQPKHUQHK-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 27.91 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.04
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide?

The IUPAC name of N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide (CID 20666483) is N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide.

What is the SMILES notation for N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide?

The canonical SMILES for N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide is [C-]#[N+]C1(c2ccccc2)CCN(C(C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)Cl)c2)c2ccccc2)CC1.

What is the InChIKey of N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide?

The InChIKey is JHKXSIQPKHUQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClF5N3O/c1-38-29(24-11-7-4-8-12-24)14-17-40(18-15-29)27(23-9-5-3-6-10-23)28(41)39(2)16-13-22-19-25(30(32,33)34)21-26(20-22)31(35,36)37/h3-12,19-21,27H,13-18H2,2H3.

What are the key properties of N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide?

N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide has a molecular weight of 590.04 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[chloro(difluoro)methyl]-5-(trifluoromethyl)phenyl]ethyl]-2-(4-isocyano-4-phenylpiperidin-1-yl)-N-methyl-2-phenylacetamide is sourced from PubChem (CID 20666483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).