(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

C35H38F9N5O10 — CID 20729883

IUPAC(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNCC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N5O4.3C2HF3O2/c1-19-16-21(24-4-2-3-5-26(24)31-19)18-38-23-8-6-20(7-9-23)28(35)32-27-17-34(22-10-13-30-14-11-22)15-12-25(27)29(36)33-37;3*3-2(4,5)1(6)7/h2-9,16,22,25,27,30,37H,10-15,17-18H2,1H3,(H,32,35)(H,33,36);3*(H,6,7)/t25-,27+;;;/m0.../s1
InChIKeyAOPNKBWBMHSKAF-ZZGGXJFLSA-N
MW859.70 g/mol
LogP4.70
Rot. Bonds7

About (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)

(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 20729883) has the molecular formula C35H38F9N5O10 and a molecular weight of 859.70 g/mol. Its IUPAC name is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID20729883
Molecular FormulaC35H38F9N5O10
Molecular Weight859.70 g/mol
Exact Mass859.25
IUPAC Name(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNCC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H35N5O4.3C2HF3O2/c1-19-16-21(24-4-2-3-5-26(24)31-19)18-38-23-8-6-20(7-9-23)28(35)32-27-17-34(22-10-13-30-14-11-22)15-12-25(27)29(36)33-37;3*3-2(4,5)1(6)7/h2-9,16,22,25,27,30,37H,10-15,17-18H2,1H3,(H,32,35)(H,33,36);3*(H,6,7)/t25-,27+;;;/m0.../s1
InChIKeyAOPNKBWBMHSKAF-ZZGGXJFLSA-N
XLogP4.70
TPSA227.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.70
LogP ≤ 54.70
H-Bond Donors ≤ 57
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 (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) (CID 20729883) is (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C4CCNCC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is AOPNKBWBMHSKAF-ZZGGXJFLSA-N. The full InChI is InChI=1S/C29H35N5O4.3C2HF3O2/c1-19-16-21(24-4-2-3-5-26(24)31-19)18-38-23-8-6-20(7-9-23)28(35)32-27-17-34(22-10-13-30-14-11-22)15-12-25(27)29(36)33-37;3*3-2(4,5)1(6)7/h2-9,16,22,25,27,30,37H,10-15,17-18H2,1H3,(H,32,35)(H,33,36);3*(H,6,7)/t25-,27+;;;/m0.../s1.
What are the key properties of (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid)?
(3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 859.70 g/mol, XLogP of 4.70, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-1-piperidin-4-ylpiperidine-4-carboxamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 20729883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).