N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

C28H32F9N7 — CID 87543117

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NCC1CCCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H32F9N7/c1-3-23(38-13-17-7-5-4-6-8-17)24-19(11-22(14-39-24)28(35,36)37)16-44(25-40-42-43(2)41-25)15-18-9-20(26(29,30)31)12-21(10-18)27(32,33)34/h9-12,14,17,23,38H,3-8,13,15-16H2,1-2H3
InChIKeyAEEUHLKUGHRGOS-UHFFFAOYSA-N
MW637.60 g/mol
LogP7.49
Rot. Bonds10

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 87543117) has the molecular formula C28H32F9N7 and a molecular weight of 637.60 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
PubChem CID87543117
Molecular FormulaC28H32F9N7
Molecular Weight637.60 g/mol
Exact Mass637.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NCC1CCCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C28H32F9N7/c1-3-23(38-13-17-7-5-4-6-8-17)24-19(11-22(14-39-24)28(35,36)37)16-44(25-40-42-43(2)41-25)15-18-9-20(26(29,30)31)12-21(10-18)27(32,33)34/h9-12,14,17,23,38H,3-8,13,15-16H2,1-2H3
InChIKeyAEEUHLKUGHRGOS-UHFFFAOYSA-N
XLogP7.49
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.60
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 87543117) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is CCC(NCC1CCCCC1)c1ncc(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-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is AEEUHLKUGHRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F9N7/c1-3-23(38-13-17-7-5-4-6-8-17)24-19(11-22(14-39-24)28(35,36)37)16-44(25-40-42-43(2)41-25)15-18-9-20(26(29,30)31)12-21(10-18)27(32,33)34/h9-12,14,17,23,38H,3-8,13,15-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 637.60 g/mol, XLogP of 7.49, 10 rotatable bonds, 1 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-(cyclohexylmethylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 87543117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).