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

C32H32F3N5O5 — CID 86578239

IUPAC[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccno2)CO1
InChIInChI=1S/C32H32F3N5O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(41)40-30-17-36-16-29(35)27(30)10-9-25-14-37-24(18-43-25)19-44-32(42)38-15-26-11-12-39-45-26/h1-8,11-12,16-17,24-25,28,37H,9-10,13-15,18-19H2,(H,38,42)(H,40,41)/t24-,25+/m0/s1
InChIKeyRCBUKYPRYZMTJR-LOSJGSFVSA-N
MW623.63 g/mol
LogP4.86
Rot. Bonds12

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

[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate (PubChem CID 86578239) has the molecular formula C32H32F3N5O5 and a molecular weight of 623.63 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-(1,2-oxazol-5-ylmethyl)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-(1,2-oxazol-5-ylmethyl)carbamate
PubChem CID86578239
Molecular FormulaC32H32F3N5O5
Molecular Weight623.63 g/mol
Exact Mass623.24
IUPAC Name[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate
SMILESO=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccno2)CO1
InChIInChI=1S/C32H32F3N5O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(41)40-30-17-36-16-29(35)27(30)10-9-25-14-37-24(18-43-25)19-44-32(42)38-15-26-11-12-39-45-26/h1-8,11-12,16-17,24-25,28,37H,9-10,13-15,18-19H2,(H,38,42)(H,40,41)/t24-,25+/m0/s1
InChIKeyRCBUKYPRYZMTJR-LOSJGSFVSA-N
XLogP4.86
TPSA127.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.63
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-(1,2-oxazol-5-ylmethyl)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-(1,2-oxazol-5-ylmethyl)carbamate (CID 86578239) is [(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)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-(1,2-oxazol-5-ylmethyl)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-(1,2-oxazol-5-ylmethyl)carbamate is O=C(CC(c1ccc(F)cc1)c1ccc(F)cc1)Nc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)NCc2ccno2)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-(1,2-oxazol-5-ylmethyl)carbamate?
The InChIKey is RCBUKYPRYZMTJR-LOSJGSFVSA-N. The full InChI is InChI=1S/C32H32F3N5O5/c33-22-5-1-20(2-6-22)28(21-3-7-23(34)8-4-21)13-31(41)40-30-17-36-16-29(35)27(30)10-9-25-14-37-24(18-43-25)19-44-32(42)38-15-26-11-12-39-45-26/h1-8,11-12,16-17,24-25,28,37H,9-10,13-15,18-19H2,(H,38,42)(H,40,41)/t24-,25+/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-(1,2-oxazol-5-ylmethyl)carbamate?
[(3S,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methyl N-(1,2-oxazol-5-ylmethyl)carbamate has a molecular weight of 623.63 g/mol, XLogP of 4.86, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-(1,2-oxazol-5-ylmethyl)carbamate is sourced from PubChem (CID 86578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).