1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide

C23H22F3N3O2 — CID 18504898

IUPAC1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2N2CCC(Cc3ccccc3)C(C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)21(30)19-14-28(10-8-16(19)12-15-4-2-1-3-5-15)29-11-9-17-13-18(22(27)31)6-7-20(17)29/h1-7,9,11,13,16,19H,8,10,12,14H2,(H2,27,31)
InChIKeyFVHPZTBVZSWSIE-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide

1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide (PubChem CID 18504898) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide.

Molecular Properties

Compound Name1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide
PubChem CID18504898
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide
SMILESNC(=O)c1ccc2c(ccn2N2CCC(Cc3ccccc3)C(C(=O)C(F)(F)F)C2)c1
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)21(30)19-14-28(10-8-16(19)12-15-4-2-1-3-5-15)29-11-9-17-13-18(22(27)31)6-7-20(17)29/h1-7,9,11,13,16,19H,8,10,12,14H2,(H2,27,31)
InChIKeyFVHPZTBVZSWSIE-UHFFFAOYSA-N
XLogP3.69
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide?
The IUPAC name of 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide (CID 18504898) is 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide.
What is the SMILES notation for 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide?
The canonical SMILES for 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide is NC(=O)c1ccc2c(ccn2N2CCC(Cc3ccccc3)C(C(=O)C(F)(F)F)C2)c1.
What is the InChIKey of 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide?
The InChIKey is FVHPZTBVZSWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-23(25,26)21(30)19-14-28(10-8-16(19)12-15-4-2-1-3-5-15)29-11-9-17-13-18(22(27)31)6-7-20(17)29/h1-7,9,11,13,16,19H,8,10,12,14H2,(H2,27,31).
What are the key properties of 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide?
1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide has a molecular weight of 429.44 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-benzyl-3-(2,2,2-trifluoroacetyl)piperidin-1-yl]indole-5-carboxamide is sourced from PubChem (CID 18504898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).