tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate

C25H32ClF2NO3 — CID 22261756

IUPACtert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)C(F)(F)Cc1ccc(CC(NC(=O)OC(C)(C)C)C(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H32ClF2NO3/c1-16(2)25(27,28)15-18-11-9-17(10-12-18)13-21(29-23(31)32-24(3,4)5)22(30)19-7-6-8-20(26)14-19/h6-12,14,16,21-22,30H,13,15H2,1-5H3,(H,29,31)
InChIKeyCIVXOWHIGHQJCY-UHFFFAOYSA-N
MW467.98 g/mol
LogP6.34
Rot. Bonds8

About tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate (PubChem CID 22261756) has the molecular formula C25H32ClF2NO3 and a molecular weight of 467.98 g/mol. Its IUPAC name is tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
PubChem CID22261756
Molecular FormulaC25H32ClF2NO3
Molecular Weight467.98 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate
SMILESCC(C)C(F)(F)Cc1ccc(CC(NC(=O)OC(C)(C)C)C(O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C25H32ClF2NO3/c1-16(2)25(27,28)15-18-11-9-17(10-12-18)13-21(29-23(31)32-24(3,4)5)22(30)19-7-6-8-20(26)14-19/h6-12,14,16,21-22,30H,13,15H2,1-5H3,(H,29,31)
InChIKeyCIVXOWHIGHQJCY-UHFFFAOYSA-N
XLogP6.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.98
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2R)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-2-hydroxyethyl]carbamate
CID 89490745
(2S,3S)-3-(3-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7176486
methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607730
tert-butyl N-[1-(4-chloro-2-fluorophenyl)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 123612353
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
N-[3-(4-tert-butylphenyl)-1-(3-chlorophenyl)-1-hydroxypropan-2-yl]-5-chloronaphthalene-1-carboxamide
CID 22262327
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
chloromethane;methyl (3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;methyl (3R)-4-[4-(3-chlorophenyl)phenyl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 158767024
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate (CID 22261756) is tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate is CC(C)C(F)(F)Cc1ccc(CC(NC(=O)OC(C)(C)C)C(O)c2cccc(Cl)c2)cc1.
What is the InChIKey of tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate?
The InChIKey is CIVXOWHIGHQJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClF2NO3/c1-16(2)25(27,28)15-18-11-9-17(10-12-18)13-21(29-23(31)32-24(3,4)5)22(30)19-7-6-8-20(26)14-19/h6-12,14,16,21-22,30H,13,15H2,1-5H3,(H,29,31).
What are the key properties of tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate has a molecular weight of 467.98 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-chlorophenyl)-3-[4-(2,2-difluoro-3-methylbutyl)phenyl]-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 22261756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).