(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C27H35F3N4O2 — CID 129105181

IUPAC(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H35F3N4O2/c1-21-19-33(17-18-34(21)24-7-9-25(10-8-24)36-27(28,29)30)26(35)31-14-11-22-12-15-32(16-13-22)20-23-5-3-2-4-6-23/h2-10,21-22H,11-20H2,1H3,(H,31,35)/t21-/m1/s1
InChIKeyKKCPAAWIRQVPMI-OAQYLSRUSA-N
MW504.60 g/mol
LogP5.11
Rot. Bonds7

About (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 129105181) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID129105181
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H35F3N4O2/c1-21-19-33(17-18-34(21)24-7-9-25(10-8-24)36-27(28,29)30)26(35)31-14-11-22-12-15-32(16-13-22)20-23-5-3-2-4-6-23/h2-10,21-22H,11-20H2,1H3,(H,31,35)/t21-/m1/s1
InChIKeyKKCPAAWIRQVPMI-OAQYLSRUSA-N
XLogP5.11
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 129105181) is (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is KKCPAAWIRQVPMI-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-21-19-33(17-18-34(21)24-7-9-25(10-8-24)36-27(28,29)30)26(35)31-14-11-22-12-15-32(16-13-22)20-23-5-3-2-4-6-23/h2-10,21-22H,11-20H2,1H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 504.60 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 129105181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).