N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C26H20F9N5O — CID 11721268

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H20F9N5O/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3
InChIKeyNDFIHMDKPNPHKT-UHFFFAOYSA-N
MW589.46 g/mol
LogP7.15
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 11721268) has the molecular formula C26H20F9N5O and a molecular weight of 589.46 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID11721268
Molecular FormulaC26H20F9N5O
Molecular Weight589.46 g/mol
Exact Mass589.15
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCOc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H20F9N5O/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3
InChIKeyNDFIHMDKPNPHKT-UHFFFAOYSA-N
XLogP7.15
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.46
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4,5-dimethylphenyl]methyl]-2-methyltetrazol-5-amine
CID 143436429
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968675
(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol
CID 91326279
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[1-[methyl(1-pyridin-4-ylethyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 58966488
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine
CID 58229806
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966420
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968657
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(6-ethyl-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 162582007
N-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[2-(1-methoxycycloheptyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 89332879
4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde
CID 58966540

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 11721268) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is COc1ccccc1-c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is NDFIHMDKPNPHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F9N5O/c1-39-37-23(36-38-39)40(13-15-9-18(25(30,31)32)12-19(10-15)26(33,34)35)14-16-11-17(24(27,28)29)7-8-20(16)21-5-3-4-6-22(21)41-2/h3-12H,13-14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 589.46 g/mol, XLogP of 7.15, 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]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 11721268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).