2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid

C42H37F6N5O9 — CID 160697434

IUPAC2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
SMILESCCOc1cc(N(Cc2cnco2)c2cccc(CC(=O)O)c2)ccc1OC(F)F.O=C(O)Cc1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H17F4N3O4.C21H20F2N2O5/c22-20(23)31-17-6-5-16(10-18(17)32-21(24)25)28(12-14-11-26-7-8-27-14)15-3-1-13(2-4-15)9-19(29)30;1-2-28-19-10-16(6-7-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-4-14(8-15)9-20(26)27/h1-8,10-11,20-21H,9,12H2,(H,29,30);3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27)
InChIKeyRQEFSZRCPZXKLC-UHFFFAOYSA-N
MW869.77 g/mol
LogP9.28
Rot. Bonds20

About 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid

2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid (PubChem CID 160697434) has the molecular formula C42H37F6N5O9 and a molecular weight of 869.77 g/mol. Its IUPAC name is 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
PubChem CID160697434
Molecular FormulaC42H37F6N5O9
Molecular Weight869.77 g/mol
Exact Mass869.25
IUPAC Name2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
SMILESCCOc1cc(N(Cc2cnco2)c2cccc(CC(=O)O)c2)ccc1OC(F)F.O=C(O)Cc1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1
InChIInChI=1S/C21H17F4N3O4.C21H20F2N2O5/c22-20(23)31-17-6-5-16(10-18(17)32-21(24)25)28(12-14-11-26-7-8-27-14)15-3-1-13(2-4-15)9-19(29)30;1-2-28-19-10-16(6-7-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-4-14(8-15)9-20(26)27/h1-8,10-11,20-21H,9,12H2,(H,29,30);3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27)
InChIKeyRQEFSZRCPZXKLC-UHFFFAOYSA-N
XLogP9.28
TPSA169.81 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.77
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The IUPAC name of 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid (CID 160697434) is 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid is CCOc1cc(N(Cc2cnco2)c2cccc(CC(=O)O)c2)ccc1OC(F)F.O=C(O)Cc1ccc(N(Cc2cnccn2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1.
What is the InChIKey of 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
The InChIKey is RQEFSZRCPZXKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O4.C21H20F2N2O5/c22-20(23)31-17-6-5-16(10-18(17)32-21(24)25)28(12-14-11-26-7-8-27-14)15-3-1-13(2-4-15)9-19(29)30;1-2-28-19-10-16(6-7-18(19)30-21(22)23)25(12-17-11-24-13-29-17)15-5-3-4-14(8-15)9-20(26)27/h1-8,10-11,20-21H,9,12H2,(H,29,30);3-8,10-11,13,21H,2,9,12H2,1H3,(H,26,27).
What are the key properties of 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid?
2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid has a molecular weight of 869.77 g/mol, XLogP of 9.28, 20 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,4-bis(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]phenyl]acetic acid;2-[3-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid is sourced from PubChem (CID 160697434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).