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

C36H38F9N5OS — CID 25013255

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(C(F)(F)F)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H38F9N5OS/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)51-11-12-52-3)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
InChIKeyBIHMMRQPCIHYFE-UHFFFAOYSA-N
MW759.78 g/mol
LogP10.61
Rot. Bonds13

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine (PubChem CID 25013255) has the molecular formula C36H38F9N5OS and a molecular weight of 759.78 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
PubChem CID25013255
Molecular FormulaC36H38F9N5OS
Molecular Weight759.78 g/mol
Exact Mass759.27
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccc(C(F)(F)F)cc2cc1CN(c1ncc(OCCSC)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C36H38F9N5OS/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)51-11-12-52-3)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
InChIKeyBIHMMRQPCIHYFE-UHFFFAOYSA-N
XLogP10.61
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.78
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine (CID 25013255) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine is CCN(CC1CCCC1)c1nc2ccc(C(F)(F)F)cc2cc1CN(c1ncc(OCCSC)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine?
The InChIKey is BIHMMRQPCIHYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F9N5OS/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)51-11-12-52-3)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-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine has a molecular weight of 759.78 g/mol, XLogP of 10.61, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfanylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-6-(trifluoromethyl)quinolin-2-amine is sourced from PubChem (CID 25013255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).