[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

C30H32F4N4O4 — CID 73437687

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](c1ccccc1)c1ccncc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H32F4N4O4/c31-26-7-4-8-27(38-28(39)15-25(20-5-2-1-3-6-20)21-11-13-35-14-12-21)24(26)10-9-23-16-36-22(17-41-23)18-42-29(40)37-19-30(32,33)34/h1-8,11-14,22-23,25,36H,9-10,15-19H2,(H,37,40)(H,38,39)/t22-,23+,25+/m0/s1
InChIKeyMANFUMKNPBRRAD-JBRSBNLGSA-N
MW588.60 g/mol
LogP4.96
Rot. Bonds11

About [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate

[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 73437687) has the molecular formula C30H32F4N4O4 and a molecular weight of 588.60 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID73437687
Molecular FormulaC30H32F4N4O4
Molecular Weight588.60 g/mol
Exact Mass588.24
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(C[C@H](c1ccccc1)c1ccncc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1
InChIInChI=1S/C30H32F4N4O4/c31-26-7-4-8-27(38-28(39)15-25(20-5-2-1-3-6-20)21-11-13-35-14-12-21)24(26)10-9-23-16-36-22(17-41-23)18-42-29(40)37-19-30(32,33)34/h1-8,11-14,22-23,25,36H,9-10,15-19H2,(H,37,40)(H,38,39)/t22-,23+,25+/m0/s1
InChIKeyMANFUMKNPBRRAD-JBRSBNLGSA-N
XLogP4.96
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.60
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 73437687) is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(C[C@H](c1ccccc1)c1ccncc1)Nc1cccc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCC(F)(F)F)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is MANFUMKNPBRRAD-JBRSBNLGSA-N. The full InChI is InChI=1S/C30H32F4N4O4/c31-26-7-4-8-27(38-28(39)15-25(20-5-2-1-3-6-20)21-11-13-35-14-12-21)24(26)10-9-23-16-36-22(17-41-23)18-42-29(40)37-19-30(32,33)34/h1-8,11-14,22-23,25,36H,9-10,15-19H2,(H,37,40)(H,38,39)/t22-,23+,25+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 588.60 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-phenyl-3-pyridin-4-ylpropanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 73437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).