1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide

C36H47F3N4O3 — CID 134241038

About 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide (PubChem CID 134241038) has the molecular formula C36H47F3N4O3 and a molecular weight of 640.79 g/mol. Its IUPAC name is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide
• PubChem CID: 134241038
• Molecular Formula: C36H47F3N4O3
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.36
• IUPAC Name: 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide
• SMILES: C=C(CN1CCCC(C(=O)N(CC)CC)C1)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1
• InChI: InChI=1S/C36H47F3N4O3/c1-6-42(7-2)35(44)28-9-8-16-41(23-28)22-24(3)43-17-14-25(15-18-43)26-10-12-31-29(19-26)30(21-36(37,38)39)34(40-31)27-11-13-32(45-4)33(20-27)46-5/h10-13,19-20,25,28,40H,3,6-9,14-18,21-23H2,1-2,4-5H3
• InChIKey: GAYKZXWWTGWUPX-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 61.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide?

The IUPAC name of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide (CID 134241038) is 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide?

The canonical SMILES for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide is C=C(CN1CCCC(C(=O)N(CC)CC)C1)N1CCC(c2ccc3[nH]c(-c4ccc(OC)c(OC)c4)c(CC(F)(F)F)c3c2)CC1.

What is the InChIKey of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide?

The InChIKey is GAYKZXWWTGWUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N4O3/c1-6-42(7-2)35(44)28-9-8-16-41(23-28)22-24(3)43-17-14-25(15-18-43)26-10-12-31-29(19-26)30(21-36(37,38)39)34(40-31)27-11-13-32(45-4)33(20-27)46-5/h10-13,19-20,25,28,40H,3,6-9,14-18,21-23H2,1-2,4-5H3.

What are the key properties of 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide?

1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide has a molecular weight of 640.79 g/mol, XLogP of 7.23, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-(3,4-dimethoxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-indol-5-yl]piperidin-1-yl]prop-2-enyl]-N,N-diethylpiperidine-3-carboxamide is sourced from PubChem (CID 134241038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).