N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C29H26Cl3F3N4O2 — CID 123566243

About N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 123566243) has the molecular formula C29H26Cl3F3N4O2 and a molecular weight of 625.91 g/mol. Its IUPAC name is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 123566243
• Molecular Formula: C29H26Cl3F3N4O2
• Molecular Weight: 625.91 g/mol
• Exact Mass: 624.11
• IUPAC Name: N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(Cl)c(Cl)c3)CC2)c2cc(OC(F)(F)F)ccc21
• InChI: InChI=1S/C29H26Cl3F3N4O2/c30-23-5-3-19(14-24(23)31)2-1-11-38-12-8-28(9-13-38)18-39(27(40)37-17-20-7-10-36-26(32)15-20)25-6-4-21(16-22(25)28)41-29(33,34)35/h1-7,10,14-16H,8-9,11-13,17-18H2,(H,37,40)
• InChIKey: NLGPWQSZSFGKKQ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 57.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.91
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 123566243) is N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)N1CC2(CCN(CC=Cc3ccc(Cl)c(Cl)c3)CC2)c2cc(OC(F)(F)F)ccc21.

What is the InChIKey of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is NLGPWQSZSFGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl3F3N4O2/c30-23-5-3-19(14-24(23)31)2-1-11-38-12-8-28(9-13-38)18-39(27(40)37-17-20-7-10-36-26(32)15-20)25-6-4-21(16-22(25)28)41-29(33,34)35/h1-7,10,14-16H,8-9,11-13,17-18H2,(H,37,40).

What are the key properties of N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 625.91 g/mol, XLogP of 7.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(3,4-dichlorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 123566243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).