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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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).