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

C31H36F10N6O — CID 24756626

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOCC1(F)CCN([C@@H](c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C(C)C)CC1
InChIInChI=1S/C31H36F10N6O/c1-5-48-18-28(32)8-10-46(11-9-28)26(19(2)3)25-7-6-22(29(33,34)35)14-21(25)17-47(27-42-44-45(4)43-27)16-20-12-23(30(36,37)38)15-24(13-20)31(39,40)41/h6-7,12-15,19,26H,5,8-11,16-18H2,1-4H3/t26-/m1/s1
InChIKeyHTPJELYZVGXIRG-AREMUKBSSA-N
MW698.65 g/mol
LogP8.01
Rot. Bonds11

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 24756626) has the molecular formula C31H36F10N6O and a molecular weight of 698.65 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID24756626
Molecular FormulaC31H36F10N6O
Molecular Weight698.65 g/mol
Exact Mass698.28
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCOCC1(F)CCN([C@@H](c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C(C)C)CC1
InChIInChI=1S/C31H36F10N6O/c1-5-48-18-28(32)8-10-46(11-9-28)26(19(2)3)25-7-6-22(29(33,34)35)14-21(25)17-47(27-42-44-45(4)43-27)16-20-12-23(30(36,37)38)15-24(13-20)31(39,40)41/h6-7,12-15,19,26H,5,8-11,16-18H2,1-4H3/t26-/m1/s1
InChIKeyHTPJELYZVGXIRG-AREMUKBSSA-N
XLogP8.01
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.65
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 24756626) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCOCC1(F)CCN([C@@H](c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)C(C)C)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is HTPJELYZVGXIRG-AREMUKBSSA-N. The full InChI is InChI=1S/C31H36F10N6O/c1-5-48-18-28(32)8-10-46(11-9-28)26(19(2)3)25-7-6-22(29(33,34)35)14-21(25)17-47(27-42-44-45(4)43-27)16-20-12-23(30(36,37)38)15-24(13-20)31(39,40)41/h6-7,12-15,19,26H,5,8-11,16-18H2,1-4H3/t26-/m1/s1.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 698.65 g/mol, XLogP of 8.01, 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-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 24756626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).