3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine

C29H29F6N7 — CID 11498002

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine (PubChem CID 11498002) has the molecular formula C29H29F6N7 and a molecular weight of 589.59 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine
• PubChem CID: 11498002
• Molecular Formula: C29H29F6N7
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.24
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine
• SMILES: Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2N(CC2CC2)CC2CC2)n1
• InChI: InChI=1S/C29H29F6N7/c1-40-38-27(37-39-40)42(16-20-10-23(28(30,31)32)13-24(11-20)29(33,34)35)17-22-12-21-4-2-3-5-25(21)36-26(22)41(14-18-6-7-18)15-19-8-9-19/h2-5,10-13,18-19H,6-9,14-17H2,1H3
• InChIKey: DZKXIHAQLDPZPS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 62.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine?

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine (CID 11498002) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine.

What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine?

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine is Cn1nnc(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2cc3ccccc3nc2N(CC2CC2)CC2CC2)n1.

What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine?

The InChIKey is DZKXIHAQLDPZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N7/c1-40-38-27(37-39-40)42(16-20-10-23(28(30,31)32)13-24(11-20)29(33,34)35)17-22-12-21-4-2-3-5-25(21)36-26(22)41(14-18-6-7-18)15-19-8-9-19/h2-5,10-13,18-19H,6-9,14-17H2,1H3.

What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine?

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine has a molecular weight of 589.59 g/mol, XLogP of 6.63, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine is sourced from PubChem (CID 11498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).