N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine

C26H28F9N7 — CID 87542511

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine
SMILESCCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1
InChIInChI=1S/C26H28F9N7/c1-3-21(41-7-5-4-6-8-41)22-17(11-20(13-36-22)26(33,34)35)15-42(23-37-39-40(2)38-23)14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h9-13,21H,3-8,14-15H2,1-2H3
InChIKeyOCCZKWITZIWOMK-UHFFFAOYSA-N
MW609.54 g/mol
LogP6.81
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine (PubChem CID 87542511) has the molecular formula C26H28F9N7 and a molecular weight of 609.54 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine
PubChem CID87542511
Molecular FormulaC26H28F9N7
Molecular Weight609.54 g/mol
Exact Mass609.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine
SMILESCCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1
InChIInChI=1S/C26H28F9N7/c1-3-21(41-7-5-4-6-8-41)22-17(11-20(13-36-22)26(33,34)35)15-42(23-37-39-40(2)38-23)14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h9-13,21H,3-8,14-15H2,1-2H3
InChIKeyOCCZKWITZIWOMK-UHFFFAOYSA-N
XLogP6.81
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine (CID 87542511) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine is CCC(c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine?
The InChIKey is OCCZKWITZIWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F9N7/c1-3-21(41-7-5-4-6-8-41)22-17(11-20(13-36-22)26(33,34)35)15-42(23-37-39-40(2)38-23)14-16-9-18(24(27,28)29)12-19(10-16)25(30,31)32/h9-13,21H,3-8,14-15H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine has a molecular weight of 609.54 g/mol, XLogP of 6.81, 8 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]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)-3-pyridinyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 87542511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).