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

C32H35F3N4O5 — CID 86578084

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-yl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC2CCOC2)CO1
InChIInChI=1S/C32H35F3N4O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(40)39-30-16-36-15-29(35)27(30)10-9-26-14-37-25(18-43-26)19-44-32(41)38-24-11-12-42-17-24/h1-8,15-16,24-26,28,37H,9-14,17-19H2,(H,38,41)(H,39,40)/t24?,25-,26+/m0/s1
InChIKeyDXQAJRAKXHOINL-XBCLTQTASA-N
MW612.65 g/mol
LogP4.46
Rot. Bonds11

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

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-yl)carbamate (PubChem CID 86578084) has the molecular formula C32H35F3N4O5 and a molecular weight of 612.65 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-(oxolan-3-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-(oxolan-3-yl)carbamate
PubChem CID86578084
Molecular FormulaC32H35F3N4O5
Molecular Weight612.65 g/mol
Exact Mass612.26
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-yl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC2CCOC2)CO1
InChIInChI=1S/C32H35F3N4O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(40)39-30-16-36-15-29(35)27(30)10-9-26-14-37-25(18-43-26)19-44-32(41)38-24-11-12-42-17-24/h1-8,15-16,24-26,28,37H,9-14,17-19H2,(H,38,41)(H,39,40)/t24?,25-,26+/m0/s1
InChIKeyDXQAJRAKXHOINL-XBCLTQTASA-N
XLogP4.46
TPSA110.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.65
LogP ≤ 54.46
H-Bond Donors ≤ 53
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-(oxolan-3-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-(oxolan-3-yl)carbamate (CID 86578084) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-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-(oxolan-3-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-(oxolan-3-yl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NC2CCOC2)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-(oxolan-3-yl)carbamate?
The InChIKey is DXQAJRAKXHOINL-XBCLTQTASA-N. The full InChI is InChI=1S/C32H35F3N4O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(40)39-30-16-36-15-29(35)27(30)10-9-26-14-37-25(18-43-26)19-44-32(41)38-24-11-12-42-17-24/h1-8,15-16,24-26,28,37H,9-14,17-19H2,(H,38,41)(H,39,40)/t24?,25-,26+/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-(oxolan-3-yl)carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(oxolan-3-yl)carbamate has a molecular weight of 612.65 g/mol, XLogP of 4.46, 11 rotatable bonds, 3 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-(oxolan-3-yl)carbamate is sourced from PubChem (CID 86578084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).