3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine

C36H38F9N5O3S — CID 25013256

About 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine (PubChem CID 25013256) has the molecular formula C36H38F9N5O3S and a molecular weight of 791.78 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine.

Molecular Properties

• Compound Name: 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
• PubChem CID: 25013256
• Molecular Formula: C36H38F9N5O3S
• Molecular Weight: 791.78 g/mol
• Exact Mass: 791.26
• IUPAC Name: 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
• SMILES: CCN(CC1CCCC1)c1nc2ccc(C(F)(F)F)cc2cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C36H38F9N5O3S/c1-4-49(20-23-7-5-6-8-23)32-26(13-25-16-27(34(37,38)39)9-10-31(25)48-32)21-50(33-46-18-30(19-47-33)53-11-12-54(3,51)52)22(2)24-14-28(35(40,41)42)17-29(15-24)36(43,44)45/h9-10,13-19,22-23H,4-8,11-12,20-21H2,1-3H3
• InChIKey: JBZCASGLFZMQGT-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.78
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine (CID 25013256) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine.

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

The canonical SMILES for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine is CCN(CC1CCCC1)c1nc2ccc(C(F)(F)F)cc2cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine?

The InChIKey is JBZCASGLFZMQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F9N5O3S/c1-4-49(20-23-7-5-6-8-23)32-26(13-25-16-27(34(37,38)39)9-10-31(25)48-32)21-50(33-46-18-30(19-47-33)53-11-12-54(3,51)52)22(2)24-14-28(35(40,41)42)17-29(15-24)36(43,44)45/h9-10,13-19,22-23H,4-8,11-12,20-21H2,1-3H3.

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine has a molecular weight of 791.78 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine is sourced from PubChem (CID 25013256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).