N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide

C26H29F3N4O — CID 44524829

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H29F3N4O/c27-26(28,29)19-5-3-6-22(17-19)33-14-12-32(13-15-33)21-10-8-20(9-11-21)30-25(34)24-16-18-4-1-2-7-23(18)31-24/h1-7,16-17,20-21,31H,8-15H2,(H,30,34)
InChIKeyDPLHZOVMOUDFQJ-UHFFFAOYSA-N
MW470.54 g/mol
LogP5.05
Rot. Bonds4

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide (PubChem CID 44524829) has the molecular formula C26H29F3N4O and a molecular weight of 470.54 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
PubChem CID44524829
Molecular FormulaC26H29F3N4O
Molecular Weight470.54 g/mol
Exact Mass470.23
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide
SMILESO=C(NC1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H29F3N4O/c27-26(28,29)19-5-3-6-22(17-19)33-14-12-32(13-15-33)21-10-8-20(9-11-21)30-25(34)24-16-18-4-1-2-7-23(18)31-24/h1-7,16-17,20-21,31H,8-15H2,(H,30,34)
InChIKeyDPLHZOVMOUDFQJ-UHFFFAOYSA-N
XLogP5.05
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide (CID 44524829) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide is O=C(NC1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide?
The InChIKey is DPLHZOVMOUDFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O/c27-26(28,29)19-5-3-6-22(17-19)33-14-12-32(13-15-33)21-10-8-20(9-11-21)30-25(34)24-16-18-4-1-2-7-23(18)31-24/h1-7,16-17,20-21,31H,8-15H2,(H,30,34).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide has a molecular weight of 470.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]cyclohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44524829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).