3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate

C48H39F11N2O8 — CID 159314622

IUPAC3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2c(F)cccc2F)c2ccc(OC(F)F)c(OC(F)F)c2)c1.O=C(O)c1cccc(N(Cc2cccc(F)c2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C26H23F6NO4.C22H16F5NO4/c1-26(2,3)37-23(34)15-6-4-7-16(12-15)33(14-18-19(27)8-5-9-20(18)28)17-10-11-21(35-24(29)30)22(13-17)36-25(31)32;23-15-5-1-3-13(9-15)12-28(16-6-2-4-14(10-16)20(29)30)17-7-8-18(31-21(24)25)19(11-17)32-22(26)27/h4-13,24-25H,14H2,1-3H3;1-11,21-22H,12H2,(H,29,30)
InChIKeyLCZCOBVGNBODFA-UHFFFAOYSA-N
MW980.82 g/mol
LogP13.53
Rot. Bonds18

About 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate

3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate (PubChem CID 159314622) has the molecular formula C48H39F11N2O8 and a molecular weight of 980.82 g/mol. Its IUPAC name is 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate.

Molecular Properties

Compound Name3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate
PubChem CID159314622
Molecular FormulaC48H39F11N2O8
Molecular Weight980.82 g/mol
Exact Mass980.25
IUPAC Name3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate
SMILESCC(C)(C)OC(=O)c1cccc(N(Cc2c(F)cccc2F)c2ccc(OC(F)F)c(OC(F)F)c2)c1.O=C(O)c1cccc(N(Cc2cccc(F)c2)c2ccc(OC(F)F)c(OC(F)F)c2)c1
InChIInChI=1S/C26H23F6NO4.C22H16F5NO4/c1-26(2,3)37-23(34)15-6-4-7-16(12-15)33(14-18-19(27)8-5-9-20(18)28)17-10-11-21(35-24(29)30)22(13-17)36-25(31)32;23-15-5-1-3-13(9-15)12-28(16-6-2-4-14(10-16)20(29)30)17-7-8-18(31-21(24)25)19(11-17)32-22(26)27/h4-13,24-25H,14H2,1-3H3;1-11,21-22H,12H2,(H,29,30)
InChIKeyLCZCOBVGNBODFA-UHFFFAOYSA-N
XLogP13.53
TPSA107.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.82
LogP ≤ 513.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate with MolForge

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Related Compounds

tert-butyl 3-[4-(difluoromethoxy)-3-fluoro-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 90710548
3-[N-[(2,6-difluorophenyl)methyl]-4-methoxy-3-propan-2-yloxyanilino]benzoic acid
CID 44602763
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
3-[3-cyclopentyloxy-N-[(2,6-difluorophenyl)methyl]-4-methoxyanilino]benzoic acid
CID 10049563
tert-butyl 3-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68522385
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
tert-butyl 4-[3-cyclopropyloxy-4-(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]benzoate
CID 68548871
tert-butyl 3-[[5-(difluoromethoxy)-6-propan-2-yloxy-2-pyridinyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 91200726
3-[4-(difluoromethoxy)-3-(oxolan-2-yloxy)-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68950967
1-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone;1-[4-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanone
CID 162260289
tert-butyl 3-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 10457620

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate?
The IUPAC name of 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate (CID 159314622) is 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate.
What is the SMILES notation for 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate?
The canonical SMILES for 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate is CC(C)(C)OC(=O)c1cccc(N(Cc2c(F)cccc2F)c2ccc(OC(F)F)c(OC(F)F)c2)c1.O=C(O)c1cccc(N(Cc2cccc(F)c2)c2ccc(OC(F)F)c(OC(F)F)c2)c1.
What is the InChIKey of 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate?
The InChIKey is LCZCOBVGNBODFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6NO4.C22H16F5NO4/c1-26(2,3)37-23(34)15-6-4-7-16(12-15)33(14-18-19(27)8-5-9-20(18)28)17-10-11-21(35-24(29)30)22(13-17)36-25(31)32;23-15-5-1-3-13(9-15)12-28(16-6-2-4-14(10-16)20(29)30)17-7-8-18(31-21(24)25)19(11-17)32-22(26)27/h4-13,24-25H,14H2,1-3H3;1-11,21-22H,12H2,(H,29,30).
What are the key properties of 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate?
3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate has a molecular weight of 980.82 g/mol, XLogP of 13.53, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-bis(difluoromethoxy)-N-[(3-fluorophenyl)methyl]anilino]benzoic acid;tert-butyl 3-[3,4-bis(difluoromethoxy)-N-[(2,6-difluorophenyl)methyl]anilino]benzoate is sourced from PubChem (CID 159314622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).