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

C27H35F3N4O2 — CID 129105255

IUPAC(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-21-19-33(24-7-9-25(10-8-24)36-27(28,29)30)17-18-34(21)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-/m0/s1
InChIKeyWDDVUZDUDNOVJW-NRFANRHFSA-N
MW504.60 g/mol
LogP5.11
Rot. Bonds7

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

(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 129105255) has the molecular formula C27H35F3N4O2 and a molecular weight of 504.60 g/mol. Its IUPAC name is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID129105255
Molecular FormulaC27H35F3N4O2
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O2/c1-21-19-33(24-7-9-25(10-8-24)36-27(28,29)30)17-18-34(21)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-/m0/s1
InChIKeyWDDVUZDUDNOVJW-NRFANRHFSA-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 (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 129105255) is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@H]1CN(c2ccc(OC(F)(F)F)cc2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is WDDVUZDUDNOVJW-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35F3N4O2/c1-21-19-33(24-7-9-25(10-8-24)36-27(28,29)30)17-18-34(21)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-/m0/s1.
What are the key properties of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-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 (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 129105255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).