[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C35H36F7N3O6 — CID 146746397

IUPAC[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(CCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cncc2CC(=O)[C@@H](NC(=O)OCCF)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C35H36F7N3O6/c36-13-14-49-34(48)45-33(32(21-1-5-24(37)6-2-21)22-3-7-25(38)8-4-22)30(46)15-23-16-43-18-29(39)28(23)10-9-27-17-44-26(19-50-27)20-51-31(47)11-12-35(40,41)42/h1-8,16,18,26-27,32-33,44H,9-15,17,19-20H2,(H,45,48)/t26-,27+,33+/m0/s1
InChIKeyRMBZMUCGSYVDFV-CLTMYIMISA-N
MW727.67 g/mol
LogP5.68
Rot. Bonds16

About [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 146746397) has the molecular formula C35H36F7N3O6 and a molecular weight of 727.67 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID146746397
Molecular FormulaC35H36F7N3O6
Molecular Weight727.67 g/mol
Exact Mass727.25
IUPAC Name[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESO=C(CCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cncc2CC(=O)[C@@H](NC(=O)OCCF)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C35H36F7N3O6/c36-13-14-49-34(48)45-33(32(21-1-5-24(37)6-2-21)22-3-7-25(38)8-4-22)30(46)15-23-16-43-18-29(39)28(23)10-9-27-17-44-26(19-50-27)20-51-31(47)11-12-35(40,41)42/h1-8,16,18,26-27,32-33,44H,9-15,17,19-20H2,(H,45,48)/t26-,27+,33+/m0/s1
InChIKeyRMBZMUCGSYVDFV-CLTMYIMISA-N
XLogP5.68
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.67
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 146746397) is [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is O=C(CCC(F)(F)F)OC[C@@H]1CO[C@H](CCc2c(F)cncc2CC(=O)[C@@H](NC(=O)OCCF)C(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is RMBZMUCGSYVDFV-CLTMYIMISA-N. The full InChI is InChI=1S/C35H36F7N3O6/c36-13-14-49-34(48)45-33(32(21-1-5-24(37)6-2-21)22-3-7-25(38)8-4-22)30(46)15-23-16-43-18-29(39)28(23)10-9-27-17-44-26(19-50-27)20-51-31(47)11-12-35(40,41)42/h1-8,16,18,26-27,32-33,44H,9-15,17,19-20H2,(H,45,48)/t26-,27+,33+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 727.67 g/mol, XLogP of 5.68, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-fluoro-5-[(3S)-3-(2-fluoroethoxycarbonylamino)-4,4-bis(4-fluorophenyl)-2-oxobutyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 146746397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).