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

C27H29F3N2O4 — CID 139842448

IUPAC[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1
InChIInChI=1S/C27H29F3N2O4/c1-15(2)9-18(26(34)31-3)13-21(33)22(10-16-7-5-4-6-8-16)36-27(35)19-11-17-12-20(28)23(29)24(30)25(17)32-14-19/h4-8,11-12,14-15,18,21-22,33H,9-10,13H2,1-3H3,(H,31,34)/t18-,21+,22+/m1/s1
InChIKeyTXFDOIIMHXHRNK-COPCDDAFSA-N
MW502.53 g/mol
LogP4.58
Rot. Bonds10

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

[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (PubChem CID 139842448) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
PubChem CID139842448
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCNC(=O)[C@H](CC(C)C)C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1
InChIInChI=1S/C27H29F3N2O4/c1-15(2)9-18(26(34)31-3)13-21(33)22(10-16-7-5-4-6-8-16)36-27(35)19-11-17-12-20(28)23(29)24(30)25(17)32-14-19/h4-8,11-12,14-15,18,21-22,33H,9-10,13H2,1-3H3,(H,31,34)/t18-,21+,22+/m1/s1
InChIKeyTXFDOIIMHXHRNK-COPCDDAFSA-N
XLogP4.58
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.58
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-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (CID 139842448) is [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is CNC(=O)[C@H](CC(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-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The InChIKey is TXFDOIIMHXHRNK-COPCDDAFSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-15(2)9-18(26(34)31-3)13-21(33)22(10-16-7-5-4-6-8-16)36-27(35)19-11-17-12-20(28)23(29)24(30)25(17)32-14-19/h4-8,11-12,14-15,18,21-22,33H,9-10,13H2,1-3H3,(H,31,34)/t18-,21+,22+/m1/s1.
What are the key properties of [(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
[(2S,3S,5R)-3-hydroxy-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate has a molecular weight of 502.53 g/mol, XLogP of 4.58, 10 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-7-methyl-5-(methylcarbamoyl)-1-phenyloctan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).