3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline

C21H16F4N6O2 — CID 42639303

IUPAC3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
SMILESFC(F)Oc1ccc(N(Cc2cccnc2)c2ccc(-c3nn[nH]n3)cc2)cc1OC(F)F
InChIInChI=1S/C21H16F4N6O2/c22-20(23)32-17-8-7-16(10-18(17)33-21(24)25)31(12-13-2-1-9-26-11-13)15-5-3-14(4-6-15)19-27-29-30-28-19/h1-11,20-21H,12H2,(H,27,28,29,30)
InChIKeyPIRWAINATGPCDH-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.80
Rot. Bonds9

About 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline

3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline (PubChem CID 42639303) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
PubChem CID42639303
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC Name3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
SMILESFC(F)Oc1ccc(N(Cc2cccnc2)c2ccc(-c3nn[nH]n3)cc2)cc1OC(F)F
InChIInChI=1S/C21H16F4N6O2/c22-20(23)32-17-8-7-16(10-18(17)33-21(24)25)31(12-13-2-1-9-26-11-13)15-5-3-14(4-6-15)19-27-29-30-28-19/h1-11,20-21H,12H2,(H,27,28,29,30)
InChIKeyPIRWAINATGPCDH-UHFFFAOYSA-N
XLogP4.80
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
1-[5-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]-3-pyridinyl]ethanone
CID 59179208
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
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-5-hydroxy-1,3-dihydroimidazol-2-one
CID 91100208
4-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]-1,2-dihydropyrazol-3-one
CID 143922495
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
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline
CID 68551398
2-amino-2-aminooxy-2-[3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]phenyl]ethanol
CID 68521110
[(2R)-1,2-dihydroxypropan-2-yl] 3-[3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)anilino]benzoate
CID 68572631
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
2-cyclopentyloxy-3-methoxy-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline
CID 141056215
N-[2-[tert-butyl(dimethyl)silyl]oxy-3,4-difluorocyclohexa-1,3-dien-1-yl]-3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)aniline
CID 173094432

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline (CID 42639303) is 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline is FC(F)Oc1ccc(N(Cc2cccnc2)c2ccc(-c3nn[nH]n3)cc2)cc1OC(F)F.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline?
The InChIKey is PIRWAINATGPCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/c22-20(23)32-17-8-7-16(10-18(17)33-21(24)25)31(12-13-2-1-9-26-11-13)15-5-3-14(4-6-15)19-27-29-30-28-19/h1-11,20-21H,12H2,(H,27,28,29,30).
What are the key properties of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline?
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline has a molecular weight of 460.39 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[4-(2H-tetrazol-5-yl)phenyl]aniline is sourced from PubChem (CID 42639303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).