[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C35H35F7N2O6 — CID 147476234

IUPAC[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C35H35F7N2O6/c1-48-34(47)44-33(32(20-5-7-23(36)8-6-20)22-13-24(37)16-25(38)14-22)30(45)15-21-3-2-4-29(39)28(21)10-9-27-17-43-26(18-49-27)19-50-31(46)11-12-35(40,41)42/h2-8,13-14,16,26-27,32-33,43H,9-12,15,17-19H2,1H3,(H,44,47)/t26-,27+,32-,33+/m0/s1
InChIKeyFCTAFYZSKWEGML-UAEGVTNASA-N
MW712.66 g/mol
LogP6.09
Rot. Bonds14

About [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 147476234) has the molecular formula C35H35F7N2O6 and a molecular weight of 712.66 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
PubChem CID147476234
Molecular FormulaC35H35F7N2O6
Molecular Weight712.66 g/mol
Exact Mass712.24
IUPAC Name[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
SMILESCOC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C35H35F7N2O6/c1-48-34(47)44-33(32(20-5-7-23(36)8-6-20)22-13-24(37)16-25(38)14-22)30(45)15-21-3-2-4-29(39)28(21)10-9-27-17-43-26(18-49-27)19-50-31(46)11-12-35(40,41)42/h2-8,13-14,16,26-27,32-33,43H,9-12,15,17-19H2,1H3,(H,44,47)/t26-,27+,32-,33+/m0/s1
InChIKeyFCTAFYZSKWEGML-UAEGVTNASA-N
XLogP6.09
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.66
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]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-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The IUPAC name of [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 147476234) is [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The canonical SMILES for [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)[C@@H](c1ccc(F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
The InChIKey is FCTAFYZSKWEGML-UAEGVTNASA-N. The full InChI is InChI=1S/C35H35F7N2O6/c1-48-34(47)44-33(32(20-5-7-23(36)8-6-20)22-13-24(37)16-25(38)14-22)30(45)15-21-3-2-4-29(39)28(21)10-9-27-17-43-26(18-49-27)19-50-31(46)11-12-35(40,41)42/h2-8,13-14,16,26-27,32-33,43H,9-12,15,17-19H2,1H3,(H,44,47)/t26-,27+,32-,33+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?
[(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 712.66 g/mol, XLogP of 6.09, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-[(3S,4S)-4-(3,5-difluorophenyl)-4-(4-fluorophenyl)-3-(methoxycarbonylamino)-2-oxobutyl]-6-fluorophenyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 147476234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).