3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine

C50H57BrF12N14 — CID 157114043

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine (PubChem CID 157114043) has the molecular formula C50H57BrF12N14 and a molecular weight of 1161.98 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine
• PubChem CID: 157114043
• Molecular Formula: C50H57BrF12N14
• Molecular Weight: 1161.98 g/mol
• Exact Mass: 1160.39
• IUPAC Name: 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine
• SMILES: CCN(CC1CCCC1)c1ncc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.CCN(CC1CCCC1)c1ncccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
• InChI: InChI=1S/C25H28BrF6N7.C25H29F6N7/c1-3-38(13-16-6-4-5-7-16)22-18(10-21(26)12-33-22)15-39(23-34-36-37(2)35-23)14-17-8-19(24(27,28)29)11-20(9-17)25(30,31)32;1-3-37(14-17-7-4-5-8-17)22-19(9-6-10-32-22)16-38(23-33-35-36(2)34-23)15-18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h8-12,16H,3-7,13-15H2,1-2H3;6,9-13,17H,3-5,7-8,14-16H2,1-2H3
• InChIKey: AHEJKNNWPJVEPH-UHFFFAOYSA-N
• XLogP: 12.49
• TPSA: 125.94 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.98
LogP ≤ 5	12.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine (CID 157114043) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine.

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

The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine is CCN(CC1CCCC1)c1ncc(Br)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.CCN(CC1CCCC1)c1ncccc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.

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

The InChIKey is AHEJKNNWPJVEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF6N7.C25H29F6N7/c1-3-38(13-16-6-4-5-7-16)22-18(10-21(26)12-33-22)15-39(23-34-36-37(2)35-23)14-17-8-19(24(27,28)29)11-20(9-17)25(30,31)32;1-3-37(14-17-7-4-5-8-17)22-19(9-6-10-32-22)16-38(23-33-35-36(2)34-23)15-18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h8-12,16H,3-7,13-15H2,1-2H3;6,9-13,17H,3-5,7-8,14-16H2,1-2H3.

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine has a molecular weight of 1161.98 g/mol, XLogP of 12.49, 18 rotatable bonds, 0 hydrogen bond donors, and 14 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]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine is sourced from PubChem (CID 157114043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).