[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate

C23H26F4N2O2 — CID 150917355

IUPAC[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C23H26F4N2O2/c1-23(26,27)18-6-3-16(4-7-18)15-31-22(30)29(20-9-11-28(2)12-10-20)14-17-5-8-19(24)13-21(17)25/h3-8,13,20H,9-12,14-15H2,1-2H3
InChIKeyLDHBYVYQTKJSMA-UHFFFAOYSA-N
MW438.47 g/mol
LogP5.31
Rot. Bonds6

About [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate

[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 150917355) has the molecular formula C23H26F4N2O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
PubChem CID150917355
Molecular FormulaC23H26F4N2O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C23H26F4N2O2/c1-23(26,27)18-6-3-16(4-7-18)15-31-22(30)29(20-9-11-28(2)12-10-20)14-17-5-8-19(24)13-21(17)25/h3-8,13,20H,9-12,14-15H2,1-2H3
InChIKeyLDHBYVYQTKJSMA-UHFFFAOYSA-N
XLogP5.31
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate (CID 150917355) is [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(C(C)(F)F)cc2)CC1.
What is the InChIKey of [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is LDHBYVYQTKJSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N2O2/c1-23(26,27)18-6-3-16(4-7-18)15-31-22(30)29(20-9-11-28(2)12-10-20)14-17-5-8-19(24)13-21(17)25/h3-8,13,20H,9-12,14-15H2,1-2H3.
What are the key properties of [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 438.47 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 150917355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).