3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline

C42H32F4N4O2 — CID 68551398

IUPAC3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline
SMILESFC(F)Oc1ccc(N(Cc2cccnc2)c2cccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)cc1OC(F)F
InChIInChI=1S/C42H32F4N4O2/c43-40(44)51-38-22-21-36(27-39(38)52-41(45)46)49(29-30-12-11-24-47-28-30)35-20-10-13-31(26-35)37-23-25-50(48-37)42(32-14-4-1-5-15-32,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-28,40-41H,29H2
InChIKeyOBQRCFGIXBBAQQ-UHFFFAOYSA-N
MW700.74 g/mol
LogP10.33
Rot. Bonds13

About 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline

3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline (PubChem CID 68551398) has the molecular formula C42H32F4N4O2 and a molecular weight of 700.74 g/mol. Its IUPAC name is 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline.

Molecular Properties

Compound Name3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline
PubChem CID68551398
Molecular FormulaC42H32F4N4O2
Molecular Weight700.74 g/mol
Exact Mass700.25
IUPAC Name3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline
SMILESFC(F)Oc1ccc(N(Cc2cccnc2)c2cccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)cc1OC(F)F
InChIInChI=1S/C42H32F4N4O2/c43-40(44)51-38-22-21-36(27-39(38)52-41(45)46)49(29-30-12-11-24-47-28-30)35-20-10-13-31(26-35)37-23-25-50(48-37)42(32-14-4-1-5-15-32,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-28,40-41H,29H2
InChIKeyOBQRCFGIXBBAQQ-UHFFFAOYSA-N
XLogP10.33
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.74
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline?
The IUPAC name of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline (CID 68551398) is 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline.
What is the SMILES notation for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline?
The canonical SMILES for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline is FC(F)Oc1ccc(N(Cc2cccnc2)c2cccc(-c3ccn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)cc1OC(F)F.
What is the InChIKey of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline?
The InChIKey is OBQRCFGIXBBAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32F4N4O2/c43-40(44)51-38-22-21-36(27-39(38)52-41(45)46)49(29-30-12-11-24-47-28-30)35-20-10-13-31(26-35)37-23-25-50(48-37)42(32-14-4-1-5-15-32,33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-28,40-41H,29H2.
What are the key properties of 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline?
3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline has a molecular weight of 700.74 g/mol, XLogP of 10.33, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(difluoromethoxy)-N-(pyridin-3-ylmethyl)-N-[3-(1-tritylpyrazol-3-yl)phenyl]aniline is sourced from PubChem (CID 68551398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).