N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide

C40H41ClF2N2O4 — CID 158593870

IUPACN-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide
SMILESCC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H41ClF2N2O4/c1-24-20-32-17-18-33(21-24)45(32)39(48)37(40(42,43)30-13-8-25(9-14-30)26-10-15-31(41)16-11-26)44-38(47)36(46)29-7-6-28-23-35(19-12-27(28)22-29)49-34-4-2-3-5-34/h6-16,19,22-24,32-34,36-37,46H,2-5,17-18,20-21H2,1H3,(H,44,47)
InChIKeyGRCBNVQALJVUFJ-UHFFFAOYSA-N
MW687.23 g/mol
LogP8.58
Rot. Bonds9

About N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide

N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide (PubChem CID 158593870) has the molecular formula C40H41ClF2N2O4 and a molecular weight of 687.23 g/mol. Its IUPAC name is N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide
PubChem CID158593870
Molecular FormulaC40H41ClF2N2O4
Molecular Weight687.23 g/mol
Exact Mass686.27
IUPAC NameN-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide
SMILESCC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C40H41ClF2N2O4/c1-24-20-32-17-18-33(21-24)45(32)39(48)37(40(42,43)30-13-8-25(9-14-30)26-10-15-31(41)16-11-26)44-38(47)36(46)29-7-6-28-23-35(19-12-27(28)22-29)49-34-4-2-3-5-34/h6-16,19,22-24,32-34,36-37,46H,2-5,17-18,20-21H2,1H3,(H,44,47)
InChIKeyGRCBNVQALJVUFJ-UHFFFAOYSA-N
XLogP8.58
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.23
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide?
The IUPAC name of N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide (CID 158593870) is N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide.
What is the SMILES notation for N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide?
The canonical SMILES for N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide is CC1CC2CCC(C1)N2C(=O)C(NC(=O)C(O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide?
The InChIKey is GRCBNVQALJVUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClF2N2O4/c1-24-20-32-17-18-33(21-24)45(32)39(48)37(40(42,43)30-13-8-25(9-14-30)26-10-15-31(41)16-11-26)44-38(47)36(46)29-7-6-28-23-35(19-12-27(28)22-29)49-34-4-2-3-5-34/h6-16,19,22-24,32-34,36-37,46H,2-5,17-18,20-21H2,1H3,(H,44,47).
What are the key properties of N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide?
N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide has a molecular weight of 687.23 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-(3-methyl-8-azabicyclo[3.2.1]octan-8-yl)-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-hydroxyacetamide is sourced from PubChem (CID 158593870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).