[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C29H27F6NO6 — CID 10257996

IUPAC[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H](C)c1cccc([C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H27F6NO6/c1-18(41-24(37)26(39-3,28(30,31)32)20-12-7-5-8-13-20)22-16-11-17-23(36-22)19(2)42-25(38)27(40-4,29(33,34)35)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19-,26?,27?/m1/s1
InChIKeyOXERQCMGQBYQLB-HFCJMSRESA-N
MW599.52 g/mol
LogP6.50
Rot. Bonds10

About [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10257996) has the molecular formula C29H27F6NO6 and a molecular weight of 599.52 g/mol. Its IUPAC name is [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10257996
Molecular FormulaC29H27F6NO6
Molecular Weight599.52 g/mol
Exact Mass599.17
IUPAC Name[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCOC(C(=O)O[C@H](C)c1cccc([C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)n1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C29H27F6NO6/c1-18(41-24(37)26(39-3,28(30,31)32)20-12-7-5-8-13-20)22-16-11-17-23(36-22)19(2)42-25(38)27(40-4,29(33,34)35)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19-,26?,27?/m1/s1
InChIKeyOXERQCMGQBYQLB-HFCJMSRESA-N
XLogP6.50
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(3S,5S)-5-hydroxyhexan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15449917
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(1S,2S)-1-(4-methoxyphenyl)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxypropyl] 4-methoxybenzoate
CID 23243396
[(3S)-6-hydroxy-6-methylheptan-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 15049032
methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropaneperoxoate
CID 87992378
[(S)-(2-fluorophenyl)-phenylmethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 23237782
[(2S)-2-bromo-2-deuterio-1-phenylethyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71507179
methyl (3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhexanoate
CID 164888857
[(2S)-6-methylhept-5-en-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 90296769
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(3S)-7-(4-methoxyphenyl)-2-methylhepta-4,6-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 53474412
(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
CID 67717201

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10257996) is [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is COC(C(=O)O[C@H](C)c1cccc([C@@H](C)OC(=O)C(OC)(c2ccccc2)C(F)(F)F)n1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is OXERQCMGQBYQLB-HFCJMSRESA-N. The full InChI is InChI=1S/C29H27F6NO6/c1-18(41-24(37)26(39-3,28(30,31)32)20-12-7-5-8-13-20)22-16-11-17-23(36-22)19(2)42-25(38)27(40-4,29(33,34)35)21-14-9-6-10-15-21/h5-19H,1-4H3/t18-,19-,26?,27?/m1/s1.
What are the key properties of [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 599.52 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[6-[(1R)-1-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxyethyl]-2-pyridinyl]ethyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10257996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).