1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide

C25H27ClF3N3O2 — CID 155351641

IUPAC1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCCC1C(=O)Nc1cc(Cl)c2c(c1)CCN2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27ClF3N3O2/c1-16(33)32-11-3-2-4-22(32)24(34)30-20-14-18-10-13-31(23(18)21(26)15-20)12-9-17-5-7-19(8-6-17)25(27,28)29/h5-8,14-15,22H,2-4,9-13H2,1H3,(H,30,34)
InChIKeyDHGPCJDMERWGRZ-UHFFFAOYSA-N
MW493.96 g/mol
LogP5.30
Rot. Bonds5

About 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide

1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide (PubChem CID 155351641) has the molecular formula C25H27ClF3N3O2 and a molecular weight of 493.96 g/mol. Its IUPAC name is 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
PubChem CID155351641
Molecular FormulaC25H27ClF3N3O2
Molecular Weight493.96 g/mol
Exact Mass493.17
IUPAC Name1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCCC1C(=O)Nc1cc(Cl)c2c(c1)CCN2CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C25H27ClF3N3O2/c1-16(33)32-11-3-2-4-22(32)24(34)30-20-14-18-10-13-31(23(18)21(26)15-20)12-9-17-5-7-19(8-6-17)25(27,28)29/h5-8,14-15,22H,2-4,9-13H2,1H3,(H,30,34)
InChIKeyDHGPCJDMERWGRZ-UHFFFAOYSA-N
XLogP5.30
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide?
The IUPAC name of 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide (CID 155351641) is 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide is CC(=O)N1CCCCC1C(=O)Nc1cc(Cl)c2c(c1)CCN2CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide?
The InChIKey is DHGPCJDMERWGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N3O2/c1-16(33)32-11-3-2-4-22(32)24(34)30-20-14-18-10-13-31(23(18)21(26)15-20)12-9-17-5-7-19(8-6-17)25(27,28)29/h5-8,14-15,22H,2-4,9-13H2,1H3,(H,30,34).
What are the key properties of 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide?
1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide has a molecular weight of 493.96 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[7-chloro-1-[2-[4-(trifluoromethyl)phenyl]ethyl]-2,3-dihydroindol-5-yl]piperidine-2-carboxamide is sourced from PubChem (CID 155351641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).