(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide

C27H34F4N4O2 — CID 129105392

IUPAC(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(OC(F)(F)F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34F4N4O2/c1-20-18-34(23-7-8-25(24(28)17-23)37-27(29,30)31)15-16-35(20)26(36)32-12-9-21-10-13-33(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,32,36)/t20-/m0/s1
InChIKeyYXIKNHXFTSSLSG-FQEVSTJZSA-N
MW522.59 g/mol
LogP5.25
Rot. Bonds7

About (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide

(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 129105392) has the molecular formula C27H34F4N4O2 and a molecular weight of 522.59 g/mol. Its IUPAC name is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide
PubChem CID129105392
Molecular FormulaC27H34F4N4O2
Molecular Weight522.59 g/mol
Exact Mass522.26
IUPAC Name(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@H]1CN(c2ccc(OC(F)(F)F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H34F4N4O2/c1-20-18-34(23-7-8-25(24(28)17-23)37-27(29,30)31)15-16-35(20)26(36)32-12-9-21-10-13-33(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,32,36)/t20-/m0/s1
InChIKeyYXIKNHXFTSSLSG-FQEVSTJZSA-N
XLogP5.25
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.25
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]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide (CID 129105392) is (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide is C[C@H]1CN(c2ccc(OC(F)(F)F)c(F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is YXIKNHXFTSSLSG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H34F4N4O2/c1-20-18-34(23-7-8-25(24(28)17-23)37-27(29,30)31)15-16-35(20)26(36)32-12-9-21-10-13-33(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21H,9-16,18-19H2,1H3,(H,32,36)/t20-/m0/s1.
What are the key properties of (2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide?
(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 522.59 g/mol, XLogP of 5.25, 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]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129105392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).