[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

C30H30F6N4O4 — CID 90279176

IUPAC[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(C[C@H](c1ccc(F)cc1)c1cncc(F)c1)Nc1cccc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C30H30F6N4O4/c31-20-6-4-18(5-7-20)25(19-10-21(32)13-37-12-19)11-28(41)39-27-3-1-2-26(33)24(27)9-8-23-14-38-22(16-44-23)15-40(29(42)43)17-30(34,35)36/h1-7,10,12-13,22-23,25,38H,8-9,11,14-17H2,(H,39,41)(H,42,43)/t22-,23+,25+/m0/s1
InChIKeyVNEUBCAQHDERJB-JBRSBNLGSA-N
MW624.58 g/mol
LogP5.49
Rot. Bonds11

About [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid

[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 90279176) has the molecular formula C30H30F6N4O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID90279176
Molecular FormulaC30H30F6N4O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid
SMILESO=C(C[C@H](c1ccc(F)cc1)c1cncc(F)c1)Nc1cccc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1
InChIInChI=1S/C30H30F6N4O4/c31-20-6-4-18(5-7-20)25(19-10-21(32)13-37-12-19)11-28(41)39-27-3-1-2-26(33)24(27)9-8-23-14-38-22(16-44-23)15-40(29(42)43)17-30(34,35)36/h1-7,10,12-13,22-23,25,38H,8-9,11,14-17H2,(H,39,41)(H,42,43)/t22-,23+,25+/m0/s1
InChIKeyVNEUBCAQHDERJB-JBRSBNLGSA-N
XLogP5.49
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid (CID 90279176) is [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is O=C(C[C@H](c1ccc(F)cc1)c1cncc(F)c1)Nc1cccc(F)c1CC[C@@H]1CN[C@@H](CN(CC(F)(F)F)C(=O)O)CO1.
What is the InChIKey of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is VNEUBCAQHDERJB-JBRSBNLGSA-N. The full InChI is InChI=1S/C30H30F6N4O4/c31-20-6-4-18(5-7-20)25(19-10-21(32)13-37-12-19)11-28(41)39-27-3-1-2-26(33)24(27)9-8-23-14-38-22(16-44-23)15-40(29(42)43)17-30(34,35)36/h1-7,10,12-13,22-23,25,38H,8-9,11,14-17H2,(H,39,41)(H,42,43)/t22-,23+,25+/m0/s1.
What are the key properties of [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid?
[(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 624.58 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-6-[2-[2-fluoro-6-[[(3R)-3-(4-fluorophenyl)-3-(5-fluoro-3-pyridinyl)propanoyl]amino]phenyl]ethyl]morpholin-3-yl]methyl-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 90279176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).