N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide

C32H40F3N5O5 — CID 20798212

About N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide

N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide (PubChem CID 20798212) has the molecular formula C32H40F3N5O5 and a molecular weight of 631.70 g/mol. Its IUPAC name is N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide
• PubChem CID: 20798212
• Molecular Formula: C32H40F3N5O5
• Molecular Weight: 631.70 g/mol
• Exact Mass: 631.30
• IUPAC Name: N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide
• SMILES: COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1
• InChI: InChI=1S/C32H40F3N5O5/c1-44-23-2-3-27-24(18-23)29(21(19-37-27)20-40-12-14-45-15-13-40)28(41)4-5-32(31(42)38-43)6-9-39(10-7-32)11-8-36-22-16-25(33)30(35)26(34)17-22/h2-3,16-19,28,36,41,43H,4-15,20H2,1H3,(H,38,42)/t28-/m1/s1
• InChIKey: SKKOCMKDVOQIGP-MUUNZHRXSA-N
• XLogP: 4.01
• TPSA: 119.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.70
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide (CID 20798212) is N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide is COc1ccc2ncc(CN3CCOCC3)c([C@H](O)CCC3(C(=O)NO)CCN(CCNc4cc(F)c(F)c(F)c4)CC3)c2c1.

What is the InChIKey of N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide?

The InChIKey is SKKOCMKDVOQIGP-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H40F3N5O5/c1-44-23-2-3-27-24(18-23)29(21(19-37-27)20-40-12-14-45-15-13-40)28(41)4-5-32(31(42)38-43)6-9-39(10-7-32)11-8-36-22-16-25(33)30(35)26(34)17-22/h2-3,16-19,28,36,41,43H,4-15,20H2,1H3,(H,38,42)/t28-/m1/s1.

What are the key properties of N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide?

N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide has a molecular weight of 631.70 g/mol, XLogP of 4.01, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[(3R)-3-hydroxy-3-[6-methoxy-3-(morpholin-4-ylmethyl)quinolin-4-yl]propyl]-1-[2-(3,4,5-trifluoroanilino)ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 20798212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).