N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C29H34F3N7 — CID 59658072

IUPACN-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILES[C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2nnn(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N7/c1-4-38(17-20-8-5-6-9-20)27-15-23-11-7-10-22(23)14-24(27)19-39(28-34-36-37(3)35-28)18-21-12-25(29(30,31)32)16-26(13-21)33-2/h12-16,20H,4-11,17-19H2,1,3H3
InChIKeyWUEZPEXSBYMBOU-UHFFFAOYSA-N
MW537.63 g/mol
LogP6.49
Rot. Bonds9

About N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 59658072) has the molecular formula C29H34F3N7 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID59658072
Molecular FormulaC29H34F3N7
Molecular Weight537.63 g/mol
Exact Mass537.28
IUPAC NameN-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILES[C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2nnn(C)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N7/c1-4-38(17-20-8-5-6-9-20)27-15-23-11-7-10-22(23)14-24(27)19-39(28-34-36-37(3)35-28)18-21-12-25(29(30,31)32)16-26(13-21)33-2/h12-16,20H,4-11,17-19H2,1,3H3
InChIKeyWUEZPEXSBYMBOU-UHFFFAOYSA-N
XLogP6.49
TPSA54.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 59658072) is N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is [C-]#[N+]c1cc(CN(Cc2cc3c(cc2N(CC)CC2CCCC2)CCC3)c2nnn(C)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is WUEZPEXSBYMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7/c1-4-38(17-20-8-5-6-9-20)27-15-23-11-7-10-22(23)14-24(27)19-39(28-34-36-37(3)35-28)18-21-12-25(29(30,31)32)16-26(13-21)33-2/h12-16,20H,4-11,17-19H2,1,3H3.
What are the key properties of N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 537.63 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 59658072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).