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

C36H32F3N5O7 — CID 22956928

IUPAC(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccc5ccccc5n4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31N5O5.C2HF3O2/c1-21-18-23(26-7-3-5-9-30(26)35-21)20-44-25-13-11-24(12-14-25)36-32(40)27-16-17-39(19-28(27)33(41)38-43)34(42)31-15-10-22-6-2-4-8-29(22)37-31;3-2(4,5)1(6)7/h2-15,18,27-28,43H,16-17,19-20H2,1H3,(H,36,40)(H,38,41);(H,6,7)/t27-,28-;/m0./s1
InChIKeyYLTOXFWQHLRSMQ-DHBRAOIWSA-N
MW703.67 g/mol
LogP5.53
Rot. Bonds7

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

(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 22956928) has the molecular formula C36H32F3N5O7 and a molecular weight of 703.67 g/mol. Its IUPAC name is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)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-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
PubChem CID22956928
Molecular FormulaC36H32F3N5O7
Molecular Weight703.67 g/mol
Exact Mass703.23
IUPAC Name(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccc5ccccc5n4)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H31N5O5.C2HF3O2/c1-21-18-23(26-7-3-5-9-30(26)35-21)20-44-25-13-11-24(12-14-25)36-32(40)27-16-17-39(19-28(27)33(41)38-43)34(42)31-15-10-22-6-2-4-8-29(22)37-31;3-2(4,5)1(6)7/h2-15,18,27-28,43H,16-17,19-20H2,1H3,(H,36,40)(H,38,41);(H,6,7)/t27-,28-;/m0./s1
InChIKeyYLTOXFWQHLRSMQ-DHBRAOIWSA-N
XLogP5.53
TPSA171.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.67
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)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-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid (CID 22956928) is (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)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-(quinoline-2-carbonyl)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-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is Cc1cc(COc2ccc(NC(=O)[C@H]3CCN(C(=O)c4ccc5ccccc5n4)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-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YLTOXFWQHLRSMQ-DHBRAOIWSA-N. The full InChI is InChI=1S/C34H31N5O5.C2HF3O2/c1-21-18-23(26-7-3-5-9-30(26)35-21)20-44-25-13-11-24(12-14-25)36-32(40)27-16-17-39(19-28(27)33(41)38-43)34(42)31-15-10-22-6-2-4-8-29(22)37-31;3-2(4,5)1(6)7/h2-15,18,27-28,43H,16-17,19-20H2,1H3,(H,36,40)(H,38,41);(H,6,7)/t27-,28-;/m0./s1.
What are the key properties of (3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid?
(3R,4S)-3-N-hydroxy-4-N-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-1-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 703.67 g/mol, XLogP of 5.53, 7 rotatable bonds, 4 hydrogen bond donors, and 8 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-(quinoline-2-carbonyl)piperidine-3,4-dicarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22956928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).