N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

C26H17F12N5O — CID 11527489

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C26H17F12N5O/c1-42-40-22(39-41-42)43(12-14-8-17(24(30,31)32)11-18(9-14)25(33,34)35)13-15-10-16(23(27,28)29)6-7-19(15)20-4-2-3-5-21(20)44-26(36,37)38/h2-11H,12-13H2,1H3
InChIKeyGFDBIYSJOFAHLA-UHFFFAOYSA-N
MW643.43 g/mol
LogP8.04
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 11527489) has the molecular formula C26H17F12N5O and a molecular weight of 643.43 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
PubChem CID11527489
Molecular FormulaC26H17F12N5O
Molecular Weight643.43 g/mol
Exact Mass643.12
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C26H17F12N5O/c1-42-40-22(39-41-42)43(12-14-8-17(24(30,31)32)11-18(9-14)25(33,34)35)13-15-10-16(23(27,28)29)6-7-19(15)20-4-2-3-5-21(20)44-26(36,37)38/h2-11H,12-13H2,1H3
InChIKeyGFDBIYSJOFAHLA-UHFFFAOYSA-N
XLogP8.04
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.43
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 11527489) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc(C(F)(F)F)ccc2-c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is GFDBIYSJOFAHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F12N5O/c1-42-40-22(39-41-42)43(12-14-8-17(24(30,31)32)11-18(9-14)25(33,34)35)13-15-10-16(23(27,28)29)6-7-19(15)20-4-2-3-5-21(20)44-26(36,37)38/h2-11H,12-13H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 643.43 g/mol, XLogP of 8.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[2-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 11527489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).