(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

C31H29F3N6O8 — CID 87976996

IUPAC(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O6.C2HF3O2/c1-18-14-19(23-4-2-3-5-26(23)31-18)17-41-22-9-6-20(7-10-22)32-28(36)24-12-13-34(16-25(24)29(37)33-38)27-11-8-21(15-30-27)35(39)40;3-2(4,5)1(6)7/h2-11,14-15,24-25,38H,12-13,16-17H2,1H3,(H,32,36)(H,33,37);(H,6,7)/t24-,25-;/m0./s1
InChIKeyQXWGYDOEWLMBDM-DKIIUIKKSA-N
MW670.60 g/mol
LogP4.65
Rot. Bonds8

About (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid

(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87976996) has the molecular formula C31H29F3N6O8 and a molecular weight of 670.60 g/mol. Its IUPAC name is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID87976996
Molecular FormulaC31H29F3N6O8
Molecular Weight670.60 g/mol
Exact Mass670.20
IUPAC Name(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])cn4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H28N6O6.C2HF3O2/c1-18-14-19(23-4-2-3-5-26(23)31-18)17-41-22-9-6-20(7-10-22)32-28(36)24-12-13-34(16-25(24)29(37)33-38)27-11-8-21(15-30-27)35(39)40;3-2(4,5)1(6)7/h2-11,14-15,24-25,38H,12-13,16-17H2,1H3,(H,32,36)(H,33,37);(H,6,7)/t24-,25-;/m0./s1
InChIKeyQXWGYDOEWLMBDM-DKIIUIKKSA-N
XLogP4.65
TPSA197.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.60
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 87976996) is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(c4ccc([N+](=O)[O-])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-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QXWGYDOEWLMBDM-DKIIUIKKSA-N. The full InChI is InChI=1S/C29H28N6O6.C2HF3O2/c1-18-14-19(23-4-2-3-5-26(23)31-18)17-41-22-9-6-20(7-10-22)32-28(36)24-12-13-34(16-25(24)29(37)33-38)27-11-8-21(15-30-27)35(39)40;3-2(4,5)1(6)7/h2-11,14-15,24-25,38H,12-13,16-17H2,1H3,(H,32,36)(H,33,37);(H,6,7)/t24-,25-;/m0./s1.
What are the key properties of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 670.60 g/mol, XLogP of 4.65, 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-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(5-nitro-2-pyridinyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87976996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).