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

C37H42ClF2N3O4 — CID 146196086

IUPACN-[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
SMILESNC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H42ClF2N3O4/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)37(39,40)34(36(46)43-30-16-17-31(43)21-29(41)20-30)42-35(45)33(44)26-10-18-32(19-11-26)47-22-23-4-2-1-3-5-23/h6-15,18-19,23,29-31,33-34,44H,1-5,16-17,20-22,41H2,(H,42,45)
InChIKeyBSMWERCIUOHQDA-UHFFFAOYSA-N
MW666.21 g/mol
LogP6.76
Rot. Bonds10

About 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

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 (PubChem CID 146196086) has the molecular formula C37H42ClF2N3O4 and a molecular weight of 666.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID146196086
Molecular FormulaC37H42ClF2N3O4
Molecular Weight666.21 g/mol
Exact Mass665.28
IUPAC NameN-[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
SMILESNC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H42ClF2N3O4/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)37(39,40)34(36(46)43-30-16-17-31(43)21-29(41)20-30)42-35(45)33(44)26-10-18-32(19-11-26)47-22-23-4-2-1-3-5-23/h6-15,18-19,23,29-31,33-34,44H,1-5,16-17,20-22,41H2,(H,42,45)
InChIKeyBSMWERCIUOHQDA-UHFFFAOYSA-N
XLogP6.76
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc(OCC2CCCCC2)cc1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is BSMWERCIUOHQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClF2N3O4/c38-28-14-8-25(9-15-28)24-6-12-27(13-7-24)37(39,40)34(36(46)43-30-16-17-31(43)21-29(41)20-30)42-35(45)33(44)26-10-18-32(19-11-26)47-22-23-4-2-1-3-5-23/h6-15,18-19,23,29-31,33-34,44H,1-5,16-17,20-22,41H2,(H,42,45).
What are the key properties of 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?
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 has a molecular weight of 666.21 g/mol, XLogP of 6.76, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146196086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).