(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

C22H14F4N2O2 — CID 99807177

IUPAC(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C22H14F4N2O2/c23-13-6-7-17(25)16(8-13)19-11-20(30-28-19)22(29)27-21-15(9-14(24)10-18(21)26)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,27,29)/t20-/m0/s1
InChIKeyVEVOPTHNXPWUPP-FQEVSTJZSA-N
MW414.36 g/mol
LogP5.04
Rot. Bonds4

About (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 99807177) has the molecular formula C22H14F4N2O2 and a molecular weight of 414.36 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID99807177
Molecular FormulaC22H14F4N2O2
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
SMILESO=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1CC(c2cc(F)ccc2F)=NO1
InChIInChI=1S/C22H14F4N2O2/c23-13-6-7-17(25)16(8-13)19-11-20(30-28-19)22(29)27-21-15(9-14(24)10-18(21)26)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,27,29)/t20-/m0/s1
InChIKeyVEVOPTHNXPWUPP-FQEVSTJZSA-N
XLogP5.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide (CID 99807177) is (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is O=C(Nc1c(F)cc(F)cc1-c1ccccc1)[C@@H]1CC(c2cc(F)ccc2F)=NO1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is VEVOPTHNXPWUPP-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H14F4N2O2/c23-13-6-7-17(25)16(8-13)19-11-20(30-28-19)22(29)27-21-15(9-14(24)10-18(21)26)12-4-2-1-3-5-12/h1-10,20H,11H2,(H,27,29)/t20-/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-(2,4-difluoro-6-phenylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 99807177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).