[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate

C28H31F3N2O4 — CID 139842449

IUPAC[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1
InChIInChI=1S/C28H31F3N2O4/c1-16(2)9-10-18(27(35)32-3)14-22(34)23(11-17-7-5-4-6-8-17)37-28(36)20-12-19-13-21(29)24(30)25(31)26(19)33-15-20/h4-8,12-13,15-16,18,22-23,34H,9-11,14H2,1-3H3,(H,32,35)/t18-,22+,23+/m1/s1
InChIKeyYNWLVYFNTSJQLI-LEOXJPRUSA-N
MW516.56 g/mol
LogP4.97
Rot. Bonds11

About [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate

[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (PubChem CID 139842449) has the molecular formula C28H31F3N2O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
PubChem CID139842449
Molecular FormulaC28H31F3N2O4
Molecular Weight516.56 g/mol
Exact Mass516.22
IUPAC Name[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1
InChIInChI=1S/C28H31F3N2O4/c1-16(2)9-10-18(27(35)32-3)14-22(34)23(11-17-7-5-4-6-8-17)37-28(36)20-12-19-13-21(29)24(30)25(31)26(19)33-15-20/h4-8,12-13,15-16,18,22-23,34H,9-11,14H2,1-3H3,(H,32,35)/t18-,22+,23+/m1/s1
InChIKeyYNWLVYFNTSJQLI-LEOXJPRUSA-N
XLogP4.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (CID 139842449) is [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is CNC(=O)[C@H](CCC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1.
What is the InChIKey of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The InChIKey is YNWLVYFNTSJQLI-LEOXJPRUSA-N. The full InChI is InChI=1S/C28H31F3N2O4/c1-16(2)9-10-18(27(35)32-3)14-22(34)23(11-17-7-5-4-6-8-17)37-28(36)20-12-19-13-21(29)24(30)25(31)26(19)33-15-20/h4-8,12-13,15-16,18,22-23,34H,9-11,14H2,1-3H3,(H,32,35)/t18-,22+,23+/m1/s1.
What are the key properties of [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
[(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate has a molecular weight of 516.56 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).