N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine

C27H25F6N7 — CID 87769782

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine
SMILESFC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2CN(C2CC2)C2CC2)c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6N7/c28-26(29,30)18-9-16(10-19(11-18)27(31,32)33)13-39(25-35-37-38-36-25)14-17-12-34-24-4-2-1-3-22(24)23(17)15-40(20-5-6-20)21-7-8-21/h1-4,9-12,20-21H,5-8,13-15H2,(H,35,36,37,38)
InChIKeySTZGHVMZHLMOTH-UHFFFAOYSA-N
MW561.53 g/mol
LogP6.12
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine (PubChem CID 87769782) has the molecular formula C27H25F6N7 and a molecular weight of 561.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine
PubChem CID87769782
Molecular FormulaC27H25F6N7
Molecular Weight561.53 g/mol
Exact Mass561.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine
SMILESFC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2CN(C2CC2)C2CC2)c2nn[nH]n2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F6N7/c28-26(29,30)18-9-16(10-19(11-18)27(31,32)33)13-39(25-35-37-38-36-25)14-17-12-34-24-4-2-1-3-22(24)23(17)15-40(20-5-6-20)21-7-8-21/h1-4,9-12,20-21H,5-8,13-15H2,(H,35,36,37,38)
InChIKeySTZGHVMZHLMOTH-UHFFFAOYSA-N
XLogP6.12
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.53
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine (CID 87769782) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine is FC(F)(F)c1cc(CN(Cc2cnc3ccccc3c2CN(C2CC2)C2CC2)c2nn[nH]n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine?
The InChIKey is STZGHVMZHLMOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7/c28-26(29,30)18-9-16(10-19(11-18)27(31,32)33)13-39(25-35-37-38-36-25)14-17-12-34-24-4-2-1-3-22(24)23(17)15-40(20-5-6-20)21-7-8-21/h1-4,9-12,20-21H,5-8,13-15H2,(H,35,36,37,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine has a molecular weight of 561.53 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[4-[(dicyclopropylamino)methyl]quinolin-3-yl]methyl]-2H-tetrazol-5-amine is sourced from PubChem (CID 87769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).