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

C30H30F6N4O4 — CID 118363072

IUPAC[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC(F)(F)F)O1
InChIInChI=1S/C30H30F6N4O4/c31-20-5-1-18(2-6-20)25(19-3-7-21(32)8-4-19)11-28(41)40-27-15-38-14-26(33)24(27)10-9-22-12-37-13-23(44-22)16-43-29(42)39-17-30(34,35)36/h1-8,14-15,22-23,25,37H,9-13,16-17H2,(H,39,42)(H,40,41)/t22-,23+/m1/s1
InChIKeyBECUCANLQKLTGE-PKTZIBPZSA-N
MW624.58 g/mol
LogP5.24
Rot. Bonds11

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

[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 118363072) has the molecular formula C30H30F6N4O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Name[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
PubChem CID118363072
Molecular FormulaC30H30F6N4O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Name[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC(F)(F)F)O1
InChIInChI=1S/C30H30F6N4O4/c31-20-5-1-18(2-6-20)25(19-3-7-21(32)8-4-19)11-28(41)40-27-15-38-14-26(33)24(27)10-9-22-12-37-13-23(44-22)16-43-29(42)39-17-30(34,35)36/h1-8,14-15,22-23,25,37H,9-13,16-17H2,(H,39,42)(H,40,41)/t22-,23+/m1/s1
InChIKeyBECUCANLQKLTGE-PKTZIBPZSA-N
XLogP5.24
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate (CID 118363072) is [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CNC[C@@H](COC(=O)NCC(F)(F)F)O1.
What is the InChIKey of [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is BECUCANLQKLTGE-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H30F6N4O4/c31-20-5-1-18(2-6-20)25(19-3-7-21(32)8-4-19)11-28(41)40-27-15-38-14-26(33)24(27)10-9-22-12-37-13-23(44-22)16-43-29(42)39-17-30(34,35)36/h1-8,14-15,22-23,25,37H,9-13,16-17H2,(H,39,42)(H,40,41)/t22-,23+/m1/s1.
What are the key properties of [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate?
[(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 624.58 g/mol, XLogP of 5.24, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-2-yl]methyl N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 118363072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).