[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid

C28H29F3N4O4 — CID 90046658

IUPAC[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C28H29F3N4O4/c29-19-5-1-17(2-6-19)24(18-3-7-20(30)8-4-18)11-27(36)35-26-15-32-14-25(31)23(26)10-9-22-13-33-21(16-39-22)12-34-28(37)38/h1-8,14-15,21-22,24,33-34H,9-13,16H2,(H,35,36)(H,37,38)/t21-,22-/m1/s1
InChIKeyZRGOPIZMFVXJOH-FGZHOGPDSA-N
MW542.56 g/mol
LogP4.22
Rot. Bonds10

About [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid

[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid (PubChem CID 90046658) has the molecular formula C28H29F3N4O4 and a molecular weight of 542.56 g/mol. Its IUPAC name is [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid
PubChem CID90046658
Molecular FormulaC28H29F3N4O4
Molecular Weight542.56 g/mol
Exact Mass542.21
IUPAC Name[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid
SMILESO=C(O)NC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1
InChIInChI=1S/C28H29F3N4O4/c29-19-5-1-17(2-6-19)24(18-3-7-20(30)8-4-18)11-27(36)35-26-15-32-14-25(31)23(26)10-9-22-13-33-21(16-39-22)12-34-28(37)38/h1-8,14-15,21-22,24,33-34H,9-13,16H2,(H,35,36)(H,37,38)/t21-,22-/m1/s1
InChIKeyZRGOPIZMFVXJOH-FGZHOGPDSA-N
XLogP4.22
TPSA112.58 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid?
The IUPAC name of [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid (CID 90046658) is [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid.
What is the SMILES notation for [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid?
The canonical SMILES for [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid is O=C(O)NC[C@@H]1CO[C@H](CCc2c(F)cncc2NC(=O)CC(c2ccc(F)cc2)c2ccc(F)cc2)CN1.
What is the InChIKey of [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid?
The InChIKey is ZRGOPIZMFVXJOH-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H29F3N4O4/c29-19-5-1-17(2-6-19)24(18-3-7-20(30)8-4-18)11-27(36)35-26-15-32-14-25(31)23(26)10-9-22-13-33-21(16-39-22)12-34-28(37)38/h1-8,14-15,21-22,24,33-34H,9-13,16H2,(H,35,36)(H,37,38)/t21-,22-/m1/s1.
What are the key properties of [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid?
[(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid has a molecular weight of 542.56 g/mol, XLogP of 4.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R)-6-[2-[3-[3,3-bis(4-fluorophenyl)propanoylamino]-5-fluoro-4-pyridinyl]ethyl]morpholin-3-yl]methylcarbamic acid is sourced from PubChem (CID 90046658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).