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

C29H34F6N6 — CID 10031140

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine (PubChem CID 10031140) has the molecular formula C29H34F6N6 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

• Compound Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine
• PubChem CID: 10031140
• Molecular Formula: C29H34F6N6
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.27
• IUPAC Name: N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine
• SMILES: CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2
• InChI: InChI=1S/C29H34F6N6/c1-3-40(16-19-7-4-5-8-19)26-14-22-10-6-9-21(22)13-23(26)18-41(27-36-38-39(2)37-27)17-20-11-24(28(30,31)32)15-25(12-20)29(33,34)35/h11-15,19H,3-10,16-18H2,1-2H3
• InChIKey: OBUSSDPZLKNCGC-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine?

The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine (CID 10031140) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine.

What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine?

The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine is CCN(CC1CCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC2.

What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine?

The InChIKey is OBUSSDPZLKNCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6N6/c1-3-40(16-19-7-4-5-8-19)26-14-22-10-6-9-21(22)13-23(26)18-41(27-36-38-39(2)37-27)17-20-11-24(28(30,31)32)15-25(12-20)29(33,34)35/h11-15,19H,3-10,16-18H2,1-2H3.

What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine?

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 580.62 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 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-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 10031140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).