(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

C26H33F3N4O2 — CID 129105285

IUPAC(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N4O2/c1-19-17-32(21-15-22(27)24(29)23(28)16-21)13-14-33(19)25(34)30-10-7-26(35)8-11-31(12-9-26)18-20-5-3-2-4-6-20/h2-6,15-16,19,35H,7-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyNICUOZACEMLTAN-LJQANCHMSA-N
MW490.57 g/mol
LogP3.74
Rot. Bonds6

About (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide

(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 129105285) has the molecular formula C26H33F3N4O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
PubChem CID129105285
Molecular FormulaC26H33F3N4O2
Molecular Weight490.57 g/mol
Exact Mass490.26
IUPAC Name(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1(O)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H33F3N4O2/c1-19-17-32(21-15-22(27)24(29)23(28)16-21)13-14-33(19)25(34)30-10-7-26(35)8-11-31(12-9-26)18-20-5-3-2-4-6-20/h2-6,15-16,19,35H,7-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1
InChIKeyNICUOZACEMLTAN-LJQANCHMSA-N
XLogP3.74
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide (CID 129105285) is (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(c2cc(F)c(F)c(F)c2)CCN1C(=O)NCCC1(O)CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is NICUOZACEMLTAN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33F3N4O2/c1-19-17-32(21-15-22(27)24(29)23(28)16-21)13-14-33(19)25(34)30-10-7-26(35)8-11-31(12-9-26)18-20-5-3-2-4-6-20/h2-6,15-16,19,35H,7-14,17-18H2,1H3,(H,30,34)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide?
(2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzyl-4-hydroxypiperidin-4-yl)ethyl]-2-methyl-4-(3,4,5-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 129105285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).