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

C27H28F4N2O4 — CID 139842469

IUPAC[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(N)=O
InChIInChI=1S/C27H28F4N2O4/c1-27(2,31)9-8-16(25(32)35)13-20(34)21(10-15-6-4-3-5-7-15)37-26(36)18-11-17-12-19(28)22(29)23(30)24(17)33-14-18/h3-7,11-12,14,16,20-21,34H,8-10,13H2,1-2H3,(H2,32,35)/t16-,20+,21+/m1/s1
InChIKeyMCZFINGXUOYFOY-CZAAIQMYSA-N
MW520.52 g/mol
LogP4.80
Rot. Bonds11

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

[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (PubChem CID 139842469) has the molecular formula C27H28F4N2O4 and a molecular weight of 520.52 g/mol. Its IUPAC name is [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
PubChem CID139842469
Molecular FormulaC27H28F4N2O4
Molecular Weight520.52 g/mol
Exact Mass520.20
IUPAC Name[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(N)=O
InChIInChI=1S/C27H28F4N2O4/c1-27(2,31)9-8-16(25(32)35)13-20(34)21(10-15-6-4-3-5-7-15)37-26(36)18-11-17-12-19(28)22(29)23(30)24(17)33-14-18/h3-7,11-12,14,16,20-21,34H,8-10,13H2,1-2H3,(H2,32,35)/t16-,20+,21+/m1/s1
InChIKeyMCZFINGXUOYFOY-CZAAIQMYSA-N
XLogP4.80
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.80
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)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (CID 139842469) is [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is CC(C)(F)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(N)=O.
What is the InChIKey of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The InChIKey is MCZFINGXUOYFOY-CZAAIQMYSA-N. The full InChI is InChI=1S/C27H28F4N2O4/c1-27(2,31)9-8-16(25(32)35)13-20(34)21(10-15-6-4-3-5-7-15)37-26(36)18-11-17-12-19(28)22(29)23(30)24(17)33-14-18/h3-7,11-12,14,16,20-21,34H,8-10,13H2,1-2H3,(H2,32,35)/t16-,20+,21+/m1/s1.
What are the key properties of [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
[(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate has a molecular weight of 520.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-5-carbamoyl-8-fluoro-3-hydroxy-8-methyl-1-phenylnonan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).