(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

C30H31F3N6O8S — CID 22956927

IUPAC(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O6S.C2HF3O2/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26;3-2(4,5)1(6)7/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)/t23-,24-;/m0./s1
InChIKeyHIWQKABCOKSVTI-UKOKCHKQSA-N
MW692.67 g/mol
LogP3.26
Rot. Bonds8

About (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22956927) has the molecular formula C30H31F3N6O8S and a molecular weight of 692.67 g/mol. Its IUPAC name is (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID22956927
Molecular FormulaC30H31F3N6O8S
Molecular Weight692.67 g/mol
Exact Mass692.19
IUPAC Name(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O6S.C2HF3O2/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26;3-2(4,5)1(6)7/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)/t23-,24-;/m0./s1
InChIKeyHIWQKABCOKSVTI-UKOKCHKQSA-N
XLogP3.26
TPSA193.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.67
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 22956927) is (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(S(=O)(=O)c4cn(C)cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HIWQKABCOKSVTI-UKOKCHKQSA-N. The full InChI is InChI=1S/C28H30N6O6S.C2HF3O2/c1-18-13-19(22-5-3-4-6-25(22)30-18)16-40-21-9-7-20(8-10-21)31-27(35)23-11-12-34(14-24(23)28(36)32-37)41(38,39)26-15-33(2)17-29-26;3-2(4,5)1(6)7/h3-10,13,15,17,23-24,37H,11-12,14,16H2,1-2H3,(H,31,35)(H,32,36);(H,6,7)/t23-,24-;/m0./s1.
What are the key properties of (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
(3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 692.67 g/mol, XLogP of 3.26, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-N-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22956927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).