tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

C40H46ClF2N3O6 — CID 135175715

IUPACtert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NC(=O)C(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C40H46ClF2N3O6/c1-39(2,3)52-38(50)44-32-21-23-46(24-22-32)37(49)35(40(42,43)30-15-9-27(10-16-30)28-11-17-31(41)18-12-28)45-36(48)34(47)29-13-19-33(20-14-29)51-25-26-7-5-4-6-8-26/h9-20,26,32,35H,4-8,21-25H2,1-3H3,(H,44,50)(H,45,48)
InChIKeyIEIUUWSRQGRVQS-UHFFFAOYSA-N
MW738.27 g/mol
LogP7.94
Rot. Bonds11

About tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (PubChem CID 135175715) has the molecular formula C40H46ClF2N3O6 and a molecular weight of 738.27 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
PubChem CID135175715
Molecular FormulaC40H46ClF2N3O6
Molecular Weight738.27 g/mol
Exact Mass737.30
IUPAC Nametert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)C(NC(=O)C(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1
InChIInChI=1S/C40H46ClF2N3O6/c1-39(2,3)52-38(50)44-32-21-23-46(24-22-32)37(49)35(40(42,43)30-15-9-27(10-16-30)28-11-17-31(41)18-12-28)45-36(48)34(47)29-13-19-33(20-14-29)51-25-26-7-5-4-6-8-26/h9-20,26,32,35H,4-8,21-25H2,1-3H3,(H,44,50)(H,45,48)
InChIKeyIEIUUWSRQGRVQS-UHFFFAOYSA-N
XLogP7.94
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.27
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
tert-butyl N-[1-[3-(4-bromo-3-methoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 153445363
[(1S)-2-[[(2R)-3-(4-aminopiperidin-1-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]amino]-1-[4-(cyclohexylmethoxy)phenyl]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 146196669
tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 142387725
N-[1-(4-chlorophenyl)-1,1-difluoro-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176137
CID 159253040
CID 159253040
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
tert-butyl N-[8-[2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoro-3-[4-(trifluoromethyl)phenyl]propanoyl]-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 135175309
N-[3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-[4-(cyclohexylmethoxy)phenyl]-2-hydroxyacetamide
CID 146196086
tert-butyl N-[1-[2-amino-3-(4-butoxyphenyl)-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 142387204
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665013
tert-butyl N-[1-[2-(4-chlorophenyl)-2-fluoroacetyl]piperidin-4-yl]carbamate
CID 143312029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate (CID 135175715) is tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)C(NC(=O)C(=O)c2ccc(OCC3CCCCC3)cc2)C(F)(F)c2ccc(-c3ccc(Cl)cc3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
The InChIKey is IEIUUWSRQGRVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClF2N3O6/c1-39(2,3)52-38(50)44-32-21-23-46(24-22-32)37(49)35(40(42,43)30-15-9-27(10-16-30)28-11-17-31(41)18-12-28)45-36(48)34(47)29-13-19-33(20-14-29)51-25-26-7-5-4-6-8-26/h9-20,26,32,35H,4-8,21-25H2,1-3H3,(H,44,50)(H,45,48).
What are the key properties of tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate has a molecular weight of 738.27 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[4-(4-chlorophenyl)phenyl]-2-[[2-[4-(cyclohexylmethoxy)phenyl]-2-oxoacetyl]amino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 135175715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).