N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C30H34F10N6O — CID 24757053

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOCC1(F)CCN(C(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1
InChIInChI=1S/C30H34F10N6O/c1-4-25(45-10-8-27(31,9-11-45)18-47-5-2)24-7-6-21(28(32,33)34)14-20(24)17-46(26-41-43-44(3)42-26)16-19-12-22(29(35,36)37)15-23(13-19)30(38,39)40/h6-7,12-15,25H,4-5,8-11,16-18H2,1-3H3
InChIKeyHJYJWXUNDYWWSA-UHFFFAOYSA-N
MW684.62 g/mol
LogP7.76
Rot. Bonds11

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24757053) has the molecular formula C30H34F10N6O and a molecular weight of 684.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID24757053
Molecular FormulaC30H34F10N6O
Molecular Weight684.62 g/mol
Exact Mass684.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOCC1(F)CCN(C(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1
InChIInChI=1S/C30H34F10N6O/c1-4-25(45-10-8-27(31,9-11-45)18-47-5-2)24-7-6-21(28(32,33)34)14-20(24)17-46(26-41-43-44(3)42-26)16-19-12-22(29(35,36)37)15-23(13-19)30(38,39)40/h6-7,12-15,25H,4-5,8-11,16-18H2,1-3H3
InChIKeyHJYJWXUNDYWWSA-UHFFFAOYSA-N
XLogP7.76
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.62
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
4-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperazine-1-carbaldehyde
CID 58966540
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-(morpholin-4-ylmethyl)piperidin-4-ol
CID 58966454
[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[2-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methoxy]propyl]tetrazol-5-yl]amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methyl N-ethylcarbamate
CID 143539063
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(3,4-dimethylpiperazin-1-yl)propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966397
[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol
CID 162554113
1-[1-[2-[[[3-(1,1-difluoropropyl)-5-(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-ol
CID 162554114
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
1-[[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidin-4-yl]methyl]pyridin-2-one
CID 87849904
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-3-carboxamide
CID 58966542
4-[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]azetidin-3-yl]oxybenzonitrile
CID 58966466
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclobutyl(ethoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968657

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24757053) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCOCC1(F)CCN(C(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is HJYJWXUNDYWWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F10N6O/c1-4-25(45-10-8-27(31,9-11-45)18-47-5-2)24-7-6-21(28(32,33)34)14-20(24)17-46(26-41-43-44(3)42-26)16-19-12-22(29(35,36)37)15-23(13-19)30(38,39)40/h6-7,12-15,25H,4-5,8-11,16-18H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 684.62 g/mol, XLogP of 7.76, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24757053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).