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

C26H28F9N7 — CID 59253114

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NC1CCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H28F9N7/c1-3-21(37-20-6-4-5-7-20)22-16(10-19(12-36-22)26(33,34)35)14-42(23-38-40-41(2)39-23)13-15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,20-21,37H,3-7,13-14H2,1-2H3
InChIKeyLFGLQUJSHZNFTO-UHFFFAOYSA-N
MW609.54 g/mol
LogP6.85
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 59253114) 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]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
PubChem CID59253114
Molecular FormulaC26H28F9N7
Molecular Weight609.54 g/mol
Exact Mass609.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine
SMILESCCC(NC1CCCC1)c1ncc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C26H28F9N7/c1-3-21(37-20-6-4-5-7-20)22-16(10-19(12-36-22)26(33,34)35)14-42(23-38-40-41(2)39-23)13-15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,20-21,37H,3-7,13-14H2,1-2H3
InChIKeyLFGLQUJSHZNFTO-UHFFFAOYSA-N
XLogP6.85
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 56.85
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-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine (CID 59253114) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)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-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is CCC(NC1CCCC1)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-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is LFGLQUJSHZNFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F9N7/c1-3-21(37-20-6-4-5-7-20)22-16(10-19(12-36-22)26(33,34)35)14-42(23-38-40-41(2)39-23)13-15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,20-21,37H,3-7,13-14H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 609.54 g/mol, XLogP of 6.85, 9 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-(cyclopentylamino)propyl]-5-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 59253114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).