N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C25H31F3N4O — CID 129105348

IUPACN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C25H31F3N4O/c26-22-16-21(17-23(27)24(22)28)31-12-14-32(15-13-31)25(33)29-9-6-19-7-10-30(11-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19H,6-15,18H2,(H,29,33)
InChIKeyGKKNLDRLLJQNSE-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.24
Rot. Bonds6

About N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105348) has the molecular formula C25H31F3N4O and a molecular weight of 460.54 g/mol. Its IUPAC name is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105348
Molecular FormulaC25H31F3N4O
Molecular Weight460.54 g/mol
Exact Mass460.24
IUPAC NameN-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESO=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C25H31F3N4O/c26-22-16-21(17-23(27)24(22)28)31-12-14-32(15-13-31)25(33)29-9-6-19-7-10-30(11-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19H,6-15,18H2,(H,29,33)
InChIKeyGKKNLDRLLJQNSE-UHFFFAOYSA-N
XLogP4.24
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105348) is N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is O=C(NCCC1CCN(Cc2ccccc2)CC1)N1CCN(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is GKKNLDRLLJQNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O/c26-22-16-21(17-23(27)24(22)28)31-12-14-32(15-13-31)25(33)29-9-6-19-7-10-30(11-8-19)18-20-4-2-1-3-5-20/h1-5,16-17,19H,6-15,18H2,(H,29,33).
What are the key properties of N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).