tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate

C26H32F2N2O3 — CID 176577524

IUPACtert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C2CCCN(C(=O)CN(Cc3ccc(F)cc3F)C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H32F2N2O3/c1-18-7-5-8-19(13-18)20-9-6-12-29(15-20)24(31)17-30(25(32)33-26(2,3)4)16-21-10-11-22(27)14-23(21)28/h5,7-8,10-11,13-14,20H,6,9,12,15-17H2,1-4H3
InChIKeyRSEJFQSIOMMKTN-UHFFFAOYSA-N
MW458.55 g/mol
LogP5.42
Rot. Bonds5

About tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 176577524) has the molecular formula C26H32F2N2O3 and a molecular weight of 458.55 g/mol. Its IUPAC name is tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
PubChem CID176577524
Molecular FormulaC26H32F2N2O3
Molecular Weight458.55 g/mol
Exact Mass458.24
IUPAC Nametert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate
SMILESCc1cccc(C2CCCN(C(=O)CN(Cc3ccc(F)cc3F)C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C26H32F2N2O3/c1-18-7-5-8-19(13-18)20-9-6-12-29(15-20)24(31)17-30(25(32)33-26(2,3)4)16-21-10-11-22(27)14-23(21)28/h5,7-8,10-11,13-14,20H,6,9,12,15-17H2,1-4H3
InChIKeyRSEJFQSIOMMKTN-UHFFFAOYSA-N
XLogP5.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate (CID 176577524) is tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate is Cc1cccc(C2CCCN(C(=O)CN(Cc3ccc(F)cc3F)C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is RSEJFQSIOMMKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N2O3/c1-18-7-5-8-19(13-18)20-9-6-12-29(15-20)24(31)17-30(25(32)33-26(2,3)4)16-21-10-11-22(27)14-23(21)28/h5,7-8,10-11,13-14,20H,6,9,12,15-17H2,1-4H3.
What are the key properties of tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 458.55 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2,4-difluorophenyl)methyl]-N-[2-[3-(3-methylphenyl)piperidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 176577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).