2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine

C23H17F7N6O — CID 178082548

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine
SMILESCc1nnn(CC(N)(c2ccc(F)cc2F)C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)n1
InChIInChI=1S/C23H17F7N6O/c1-13-33-35-36(34-13)12-21(31,18-8-5-16(24)10-19(18)25)22(26,27)20-9-4-15(11-32-20)14-2-6-17(7-3-14)37-23(28,29)30/h2-11H,12,31H2,1H3
InChIKeyLKNUVSGFEGQVSA-UHFFFAOYSA-N
MW526.42 g/mol
LogP4.87
Rot. Bonds7

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine

2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine (PubChem CID 178082548) has the molecular formula C23H17F7N6O and a molecular weight of 526.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine
PubChem CID178082548
Molecular FormulaC23H17F7N6O
Molecular Weight526.42 g/mol
Exact Mass526.14
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine
SMILESCc1nnn(CC(N)(c2ccc(F)cc2F)C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)n1
InChIInChI=1S/C23H17F7N6O/c1-13-33-35-36(34-13)12-21(31,18-8-5-16(24)10-19(18)25)22(26,27)20-9-4-15(11-32-20)14-2-6-17(7-3-14)37-23(28,29)30/h2-11H,12,31H2,1H3
InChIKeyLKNUVSGFEGQVSA-UHFFFAOYSA-N
XLogP4.87
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine (CID 178082548) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine is Cc1nnn(CC(N)(c2ccc(F)cc2F)C(F)(F)c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)n1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine?
The InChIKey is LKNUVSGFEGQVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N6O/c1-13-33-35-36(34-13)12-21(31,18-8-5-16(24)10-19(18)25)22(26,27)20-9-4-15(11-32-20)14-2-6-17(7-3-14)37-23(28,29)30/h2-11H,12,31H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine has a molecular weight of 526.42 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(5-methyltetrazol-2-yl)-1-[5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]propan-2-amine is sourced from PubChem (CID 178082548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).