(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide

C27H35F3N4O — CID 129105308

IUPAC(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)c(C(F)F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O/c1-20-18-33(23-7-8-25(28)24(17-23)26(29)30)15-16-34(20)27(35)31-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21,26H,9-16,18-19H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyDSIWHHHCKJRBKY-HXUWFJFHSA-N
MW488.60 g/mol
LogP5.29
Rot. Bonds7

About (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide

(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide (PubChem CID 129105308) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide
PubChem CID129105308
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ccc(F)c(C(F)F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H35F3N4O/c1-20-18-33(23-7-8-25(28)24(17-23)26(29)30)15-16-34(20)27(35)31-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21,26H,9-16,18-19H2,1H3,(H,31,35)/t20-/m1/s1
InChIKeyDSIWHHHCKJRBKY-HXUWFJFHSA-N
XLogP5.29
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide (CID 129105308) is (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide is C[C@@H]1CN(c2ccc(F)c(C(F)F)c2)CCN1C(=O)NCCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide?
The InChIKey is DSIWHHHCKJRBKY-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-20-18-33(23-7-8-25(28)24(17-23)26(29)30)15-16-34(20)27(35)31-12-9-21-10-13-32(14-11-21)19-22-5-3-2-4-6-22/h2-8,17,20-21,26H,9-16,18-19H2,1H3,(H,31,35)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide?
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide has a molecular weight of 488.60 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[3-(difluoromethyl)-4-fluorophenyl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 129105308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).