N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

C31H33BrF5N3O6S — CID 135155060

IUPACN-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32BrF2N3O4S.C2HF3O2/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24;3-2(4,5)1(6)7/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2;(H,6,7)/t23-,27?;/m0./s1
InChIKeyQDQCLCIBOOVHBQ-XOMKTOPFSA-N
MW750.58 g/mol
LogP5.95
Rot. Bonds8

About N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid

N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 135155060) has the molecular formula C31H33BrF5N3O6S and a molecular weight of 750.58 g/mol. Its IUPAC name is N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID135155060
Molecular FormulaC31H33BrF5N3O6S
Molecular Weight750.58 g/mol
Exact Mass749.12
IUPAC NameN-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid
SMILESN[C@H]1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H32BrF2N3O4S.C2HF3O2/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24;3-2(4,5)1(6)7/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2;(H,6,7)/t23-,27?;/m0./s1
InChIKeyQDQCLCIBOOVHBQ-XOMKTOPFSA-N
XLogP5.95
TPSA139.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.58
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid (CID 135155060) is N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is N[C@H]1CCCN(C(=O)C(NS(=O)(=O)c2ccc3cc(OC4CCCC4)ccc3c2)C(F)(F)c2ccc(Br)cc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is QDQCLCIBOOVHBQ-XOMKTOPFSA-N. The full InChI is InChI=1S/C29H32BrF2N3O4S.C2HF3O2/c30-22-11-9-21(10-12-22)29(31,32)27(28(36)35-15-3-4-23(33)18-35)34-40(37,38)26-14-8-19-16-25(13-7-20(19)17-26)39-24-5-1-2-6-24;3-2(4,5)1(6)7/h7-14,16-17,23-24,27,34H,1-6,15,18,33H2;(H,6,7)/t23-,27?;/m0./s1.
What are the key properties of N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid?
N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 750.58 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-aminopiperidin-1-yl]-1-(4-bromophenyl)-1,1-difluoro-3-oxopropan-2-yl]-6-cyclopentyloxynaphthalene-2-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135155060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).