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

C27H34F4N4O2 — CID 129105429

IUPAC(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C27H34F4N4O2/c1-20-18-34(15-16-35(20)23-7-8-25(24(28)17-23)37-27(29,30)31)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-/m1/s1
InChIKeyKWTVLKFEAICESA-HXUWFJFHSA-N
MW522.59 g/mol
LogP5.25
Rot. Bonds7

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

(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide (PubChem CID 129105429) has the molecular formula C27H34F4N4O2 and a molecular weight of 522.59 g/mol. Its IUPAC name is (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide
PubChem CID129105429
Molecular FormulaC27H34F4N4O2
Molecular Weight522.59 g/mol
Exact Mass522.26
IUPAC Name(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)c(F)c1
InChIInChI=1S/C27H34F4N4O2/c1-20-18-34(15-16-35(20)23-7-8-25(24(28)17-23)37-27(29,30)31)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-/m1/s1
InChIKeyKWTVLKFEAICESA-HXUWFJFHSA-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 (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide (CID 129105429) is (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide is C[C@@H]1CN(C(=O)NCCC2CCN(Cc3ccccc3)CC2)CCN1c1ccc(OC(F)(F)F)c(F)c1.
What is the InChIKey of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is KWTVLKFEAICESA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H34F4N4O2/c1-20-18-34(15-16-35(20)23-7-8-25(24(28)17-23)37-27(29,30)31)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-/m1/s1.
What are the key properties of (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide?
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-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 (3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129105429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).