(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid

C42H46ClF3N4O6S — CID 138634843

IUPAC(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)C1CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45ClN4O4S.C2HF3O2/c41-32-13-9-29(10-14-32)28-7-5-27(6-8-28)25-43-19-20-44(39(26-43)40(46)45-34-15-16-35(45)24-33(42)23-34)50(47,48)38-18-12-30-21-37(17-11-31(30)22-38)49-36-3-1-2-4-36;3-2(4,5)1(6)7/h5-14,17-18,21-22,33-36,39H,1-4,15-16,19-20,23-26,42H2;(H,6,7)
InChIKeyOPQFNSALPCBXJP-UHFFFAOYSA-N
MW827.37 g/mol
LogP7.47
Rot. Bonds8

About (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 138634843) has the molecular formula C42H46ClF3N4O6S and a molecular weight of 827.37 g/mol. Its IUPAC name is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID138634843
Molecular FormulaC42H46ClF3N4O6S
Molecular Weight827.37 g/mol
Exact Mass826.28
IUPAC Name(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid
SMILESNC1CC2CCC(C1)N2C(=O)C1CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45ClN4O4S.C2HF3O2/c41-32-13-9-29(10-14-32)28-7-5-27(6-8-28)25-43-19-20-44(39(26-43)40(46)45-34-15-16-35(45)24-33(42)23-34)50(47,48)38-18-12-30-21-37(17-11-31(30)22-38)49-36-3-1-2-4-36;3-2(4,5)1(6)7/h5-14,17-18,21-22,33-36,39H,1-4,15-16,19-20,23-26,42H2;(H,6,7)
InChIKeyOPQFNSALPCBXJP-UHFFFAOYSA-N
XLogP7.47
TPSA133.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.37
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4S)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665480
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[(2S,4R)-4-(4-chloroanilino)-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpyrrolidin-2-yl]methanone
CID 138665477
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;N-[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-[4-(4-chlorophenyl)-3-methoxyphenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 161252199
[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidin-2-yl]-piperazin-1-ylmethanone
CID 138664937
N-[(2R)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 135175194
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
tert-butyl 4-[(2R,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperidine-2-carbonyl]piperazine-1-carboxylate
CID 138664930
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 146196154
1-[[4-(4-chlorophenyl)phenyl]methyl]-4-(6-cyclopentyloxynaphthalen-2-yl)sulfanylpiperazine
CID 142599229
N-[(2S)-3-[(2S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide
CID 142387311

Frequently Asked Questions

What is the IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 138634843) is (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid is NC1CC2CCC(C1)N2C(=O)C1CN(Cc2ccc(-c3ccc(Cl)cc3)cc2)CCN1S(=O)(=O)c1ccc2cc(OC3CCCC3)ccc2c1.O=C(O)C(F)(F)F.
What is the InChIKey of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OPQFNSALPCBXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45ClN4O4S.C2HF3O2/c41-32-13-9-29(10-14-32)28-7-5-27(6-8-28)25-43-19-20-44(39(26-43)40(46)45-34-15-16-35(45)24-33(42)23-34)50(47,48)38-18-12-30-21-37(17-11-31(30)22-38)49-36-3-1-2-4-36;3-2(4,5)1(6)7/h5-14,17-18,21-22,33-36,39H,1-4,15-16,19-20,23-26,42H2;(H,6,7).
What are the key properties of (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid?
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 827.37 g/mol, XLogP of 7.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-8-azabicyclo[3.2.1]octan-8-yl)-[4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazin-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 138634843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).