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

C25H32F2N2O3 — CID 151895888

IUPAC[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(OC(C)(C)C)cc2)CC1
InChIInChI=1S/C25H32F2N2O3/c1-25(2,3)32-22-9-5-18(6-10-22)17-31-24(30)29(21-11-13-28(4)14-12-21)16-19-7-8-20(26)15-23(19)27/h5-10,15,21H,11-14,16-17H2,1-4H3
InChIKeySRRZMDFVMYOPMF-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.38
Rot. Bonds6

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

[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate (PubChem CID 151895888) has the molecular formula C25H32F2N2O3 and a molecular weight of 446.54 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
PubChem CID151895888
Molecular FormulaC25H32F2N2O3
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Name[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
SMILESCN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(OC(C)(C)C)cc2)CC1
InChIInChI=1S/C25H32F2N2O3/c1-25(2,3)32-22-9-5-18(6-10-22)17-31-24(30)29(21-11-13-28(4)14-12-21)16-19-7-8-20(26)15-23(19)27/h5-10,15,21H,11-14,16-17H2,1-4H3
InChIKeySRRZMDFVMYOPMF-UHFFFAOYSA-N
XLogP5.38
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate with MolForge

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Related Compounds

[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
CID 150917355
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl 4-[(4-cyclopropyloxyphenyl)methylcarbamoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate;molecular hydrogen
CID 167565996
N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 142534517
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782372
benzyl N-(4-hydroxycyclohexyl)-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 69197791
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
(2S)-2-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119284890
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
2-trimethylsilylethyl 4-[carbonochloridoyl-[(2,4-difluorophenyl)methyl]amino]piperidine-1-carboxylate
CID 151425927
N-cyclopropyl-2-(4-fluorophenoxy)-N-[(4-fluorophenyl)methyl]-2-methylpropanamide
CID 78813870

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate (CID 151895888) is [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate is CN1CCC(N(Cc2ccc(F)cc2F)C(=O)OCc2ccc(OC(C)(C)C)cc2)CC1.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
The InChIKey is SRRZMDFVMYOPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N2O3/c1-25(2,3)32-22-9-5-18(6-10-22)17-31-24(30)29(21-11-13-28(4)14-12-21)16-19-7-8-20(26)15-23(19)27/h5-10,15,21H,11-14,16-17H2,1-4H3.
What are the key properties of [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate?
[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate has a molecular weight of 446.54 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate is sourced from PubChem (CID 151895888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).