N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid

C41H39ClF5N3O6 — CID 146196450

IUPACN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H38ClF2N3O4.C2HF3O2/c40-29-14-9-24(10-15-29)23-7-12-28(13-8-23)39(41,42)36(38(48)45-31-16-17-32(45)22-30(43)21-31)44-37(47)35(46)27-6-5-26-20-34(18-11-25(26)19-27)49-33-3-1-2-4-33;3-2(4,5)1(6)7/h5-15,18-20,30-33,36H,1-4,16-17,21-22,43H2,(H,44,47);(H,6,7)/t30?,31?,32?,36-;/m0./s1
InChIKeyNPUMDZQSUZHPSW-PHEQCZRRSA-N
MW800.22 g/mol
LogP8.06
Rot. Bonds9

About N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid

N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid (PubChem CID 146196450) has the molecular formula C41H39ClF5N3O6 and a molecular weight of 800.22 g/mol. Its IUPAC name is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
PubChem CID146196450
Molecular FormulaC41H39ClF5N3O6
Molecular Weight800.22 g/mol
Exact Mass799.24
IUPAC NameN-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H38ClF2N3O4.C2HF3O2/c40-29-14-9-24(10-15-29)23-7-12-28(13-8-23)39(41,42)36(38(48)45-31-16-17-32(45)22-30(43)21-31)44-37(47)35(46)27-6-5-26-20-34(18-11-25(26)19-27)49-33-3-1-2-4-33;3-2(4,5)1(6)7/h5-15,18-20,30-33,36H,1-4,16-17,21-22,43H2,(H,44,47);(H,6,7)/t30?,31?,32?,36-;/m0./s1
InChIKeyNPUMDZQSUZHPSW-PHEQCZRRSA-N
XLogP8.06
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.22
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid (CID 146196450) is N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid is NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)C(=O)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is NPUMDZQSUZHPSW-PHEQCZRRSA-N. The full InChI is InChI=1S/C39H38ClF2N3O4.C2HF3O2/c40-29-14-9-24(10-15-29)23-7-12-28(13-8-23)39(41,42)36(38(48)45-31-16-17-32(45)22-30(43)21-31)44-37(47)35(46)27-6-5-26-20-34(18-11-25(26)19-27)49-33-3-1-2-4-33;3-2(4,5)1(6)7/h5-15,18-20,30-33,36H,1-4,16-17,21-22,43H2,(H,44,47);(H,6,7)/t30?,31?,32?,36-;/m0./s1.
What are the key properties of N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid?
N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 800.22 g/mol, XLogP of 8.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-2-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146196450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).