5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

C32H29Cl2F3N4O — CID 123416703

About 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide

5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (PubChem CID 123416703) has the molecular formula C32H29Cl2F3N4O and a molecular weight of 613.51 g/mol. Its IUPAC name is 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• PubChem CID: 123416703
• Molecular Formula: C32H29Cl2F3N4O
• Molecular Weight: 613.51 g/mol
• Exact Mass: 612.17
• IUPAC Name: 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide
• SMILES: CC#Cc1ccc(C=CCN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2cc(C(F)(F)F)c(Cl)cc23)cc1
• InChI: InChI=1S/C32H29Cl2F3N4O/c1-2-4-22-6-8-23(9-7-22)5-3-14-40-15-11-31(12-16-40)21-41(30(42)39-20-24-10-13-38-29(34)17-24)28-19-25(32(35,36)37)27(33)18-26(28)31/h3,5-10,13,17-19H,11-12,14-16,20-21H2,1H3,(H,39,42)
• InChIKey: XTBVZGDZZTXMLV-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.51
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The IUPAC name of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide (CID 123416703) is 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide.

What is the SMILES notation for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The canonical SMILES for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is CC#Cc1ccc(C=CCN2CCC3(CC2)CN(C(=O)NCc2ccnc(Cl)c2)c2cc(C(F)(F)F)c(Cl)cc23)cc1.

What is the InChIKey of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

The InChIKey is XTBVZGDZZTXMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F3N4O/c1-2-4-22-6-8-23(9-7-22)5-3-14-40-15-11-31(12-16-40)21-41(30(42)39-20-24-10-13-38-29(34)17-24)28-19-25(32(35,36)37)27(33)18-26(28)31/h3,5-10,13,17-19H,11-12,14-16,20-21H2,1H3,(H,39,42).

What are the key properties of 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide?

5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide has a molecular weight of 613.51 g/mol, XLogP of 7.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2-chloro-4-pyridinyl)methyl]-1'-[3-(4-prop-1-ynylphenyl)prop-2-enyl]-6-(trifluoromethyl)spiro[2H-indole-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 123416703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).