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

C29H33F3N2O4 — CID 139842477

IUPAC[(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCC[C@H](C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(=O)NC
InChIInChI=1S/C29H33F3N2O4/c1-4-17(2)10-11-19(28(36)33-3)15-23(35)24(12-18-8-6-5-7-9-18)38-29(37)21-13-20-14-22(30)25(31)26(32)27(20)34-16-21/h5-9,13-14,16-17,19,23-24,35H,4,10-12,15H2,1-3H3,(H,33,36)/t17-,19+,23-,24-/m0/s1
InChIKeyCQLPTXODQPPAGL-GOMRNUEMSA-N
MW530.59 g/mol
LogP5.36
Rot. Bonds12

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

[(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (PubChem CID 139842477) has the molecular formula C29H33F3N2O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.

Molecular Properties

Compound Name[(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
PubChem CID139842477
Molecular FormulaC29H33F3N2O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name[(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate
SMILESCC[C@H](C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(=O)NC
InChIInChI=1S/C29H33F3N2O4/c1-4-17(2)10-11-19(28(36)33-3)15-23(35)24(12-18-8-6-5-7-9-18)38-29(37)21-13-20-14-22(30)25(31)26(32)27(20)34-16-21/h5-9,13-14,16-17,19,23-24,35H,4,10-12,15H2,1-3H3,(H,33,36)/t17-,19+,23-,24-/m0/s1
InChIKeyCQLPTXODQPPAGL-GOMRNUEMSA-N
XLogP5.36
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.36
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,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The IUPAC name of [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate (CID 139842477) is [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate.
What is the SMILES notation for [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The canonical SMILES for [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is CC[C@H](C)CC[C@H](C[C@H](O)[C@H](Cc1ccccc1)OC(=O)c1cnc2c(F)c(F)c(F)cc2c1)C(=O)NC.
What is the InChIKey of [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
The InChIKey is CQLPTXODQPPAGL-GOMRNUEMSA-N. The full InChI is InChI=1S/C29H33F3N2O4/c1-4-17(2)10-11-19(28(36)33-3)15-23(35)24(12-18-8-6-5-7-9-18)38-29(37)21-13-20-14-22(30)25(31)26(32)27(20)34-16-21/h5-9,13-14,16-17,19,23-24,35H,4,10-12,15H2,1-3H3,(H,33,36)/t17-,19+,23-,24-/m0/s1.
What are the key properties of [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate?
[(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R,8S)-3-hydroxy-8-methyl-5-(methylcarbamoyl)-1-phenyldecan-2-yl] 6,7,8-trifluoroquinoline-3-carboxylate is sourced from PubChem (CID 139842477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).