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

C26H33F3N4O — CID 129105304

IUPAC(3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H33F3N4O/c1-19-17-32(13-14-33(19)22-15-23(27)25(29)24(28)16-22)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,30,34)/t19-/m0/s1
InChIKeyLWDCZHQXXHRPPI-IBGZPJMESA-N
MW474.57 g/mol
LogP4.63
Rot. Bonds6

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

(3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105304) has the molecular formula C26H33F3N4O and a molecular weight of 474.57 g/mol. Its IUPAC name is (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105304
Molecular FormulaC26H33F3N4O
Molecular Weight474.57 g/mol
Exact Mass474.26
IUPAC Name(3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1cc(F)c(F)c(F)c1
InChIInChI=1S/C26H33F3N4O/c1-19-17-32(13-14-33(19)22-15-23(27)25(29)24(28)16-22)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,30,34)/t19-/m0/s1
InChIKeyLWDCZHQXXHRPPI-IBGZPJMESA-N
XLogP4.63
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 54.63
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 (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105304) is (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1cc(F)c(F)c(F)c1.
What is the InChIKey of (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is LWDCZHQXXHRPPI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33F3N4O/c1-19-17-32(13-14-33(19)22-15-23(27)25(29)24(28)16-22)26(34)30-10-7-20-8-11-31(12-9-20)18-21-5-3-2-4-6-21/h2-6,15-16,19-20H,7-14,17-18H2,1H3,(H,30,34)/t19-/m0/s1.
What are the key properties of (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).