[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate

C31H32F6N4O5 — CID 73437744

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC(CO)C(F)(F)F)CO1
InChIInChI=1S/C31H32F6N4O5/c32-20-5-1-18(2-6-20)25(19-3-7-21(33)8-4-19)11-29(43)40-27-14-38-13-26(34)24(27)10-9-23-12-39-22(16-45-23)17-46-30(44)41-28(15-42)31(35,36)37/h1-8,13-14,22-23,25,28,39,42H,9-12,15-17H2,(H,40,43)(H,41,44)/t22-,23+,28?/m0/s1
InChIKeyHKVQOIIPNUFSON-SYDXZMBCSA-N
MW654.61 g/mol
LogP4.60
Rot. Bonds12

About [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate (PubChem CID 73437744) has the molecular formula C31H32F6N4O5 and a molecular weight of 654.61 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
PubChem CID73437744
Molecular FormulaC31H32F6N4O5
Molecular Weight654.61 g/mol
Exact Mass654.23
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC(CO)C(F)(F)F)CO1
InChIInChI=1S/C31H32F6N4O5/c32-20-5-1-18(2-6-20)25(19-3-7-21(33)8-4-19)11-29(43)40-27-14-38-13-26(34)24(27)10-9-23-12-39-22(16-45-23)17-46-30(44)41-28(15-42)31(35,36)37/h1-8,13-14,22-23,25,28,39,42H,9-12,15-17H2,(H,40,43)(H,41,44)/t22-,23+,28?/m0/s1
InChIKeyHKVQOIIPNUFSON-SYDXZMBCSA-N
XLogP4.60
TPSA121.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.61
LogP ≤ 54.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate (CID 73437744) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC(CO)C(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate?
The InChIKey is HKVQOIIPNUFSON-SYDXZMBCSA-N. The full InChI is InChI=1S/C31H32F6N4O5/c32-20-5-1-18(2-6-20)25(19-3-7-21(33)8-4-19)11-29(43)40-27-14-38-13-26(34)24(27)10-9-23-12-39-22(16-45-23)17-46-30(44)41-28(15-42)31(35,36)37/h1-8,13-14,22-23,25,28,39,42H,9-12,15-17H2,(H,40,43)(H,41,44)/t22-,23+,28?/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate has a molecular weight of 654.61 g/mol, XLogP of 4.60, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,1,1-trifluoro-3-hydroxypropan-2-yl)carbamate is sourced from PubChem (CID 73437744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).