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

C36H41F6N5O3S — CID 25013753

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc2ccccc2nc1N(CC)CC1CCCC1)c1ncc(OCCS(C)(=O)=O)cn1
InChIInChI=1S/C36H41F6N5O3S/c1-4-32(26-17-28(35(37,38)39)19-29(18-26)36(40,41)42)47(34-43-20-30(21-44-34)50-14-15-51(3,48)49)23-27-16-25-12-8-9-13-31(25)45-33(27)46(5-2)22-24-10-6-7-11-24/h8-9,12-13,16-21,24,32H,4-7,10-11,14-15,22-23H2,1-3H3
InChIKeyBSYSFOWUXKRQQL-UHFFFAOYSA-N
MW737.81 g/mol
LogP8.66
Rot. Bonds14

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (PubChem CID 25013753) has the molecular formula C36H41F6N5O3S and a molecular weight of 737.81 g/mol. Its IUPAC name is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
PubChem CID25013753
Molecular FormulaC36H41F6N5O3S
Molecular Weight737.81 g/mol
Exact Mass737.28
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc2ccccc2nc1N(CC)CC1CCCC1)c1ncc(OCCS(C)(=O)=O)cn1
InChIInChI=1S/C36H41F6N5O3S/c1-4-32(26-17-28(35(37,38)39)19-29(18-26)36(40,41)42)47(34-43-20-30(21-44-34)50-14-15-51(3,48)49)23-27-16-25-12-8-9-13-31(25)45-33(27)46(5-2)22-24-10-6-7-11-24/h8-9,12-13,16-21,24,32H,4-7,10-11,14-15,22-23H2,1-3H3
InChIKeyBSYSFOWUXKRQQL-UHFFFAOYSA-N
XLogP8.66
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.81
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The IUPAC name of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (CID 25013753) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.
What is the SMILES notation for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The canonical SMILES for 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is CCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1cc2ccccc2nc1N(CC)CC1CCCC1)c1ncc(OCCS(C)(=O)=O)cn1.
What is the InChIKey of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The InChIKey is BSYSFOWUXKRQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41F6N5O3S/c1-4-32(26-17-28(35(37,38)39)19-29(18-26)36(40,41)42)47(34-43-20-30(21-44-34)50-14-15-51(3,48)49)23-27-16-25-12-8-9-13-31(25)45-33(27)46(5-2)22-24-10-6-7-11-24/h8-9,12-13,16-21,24,32H,4-7,10-11,14-15,22-23H2,1-3H3.
What are the key properties of 3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine has a molecular weight of 737.81 g/mol, XLogP of 8.66, 14 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]propyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is sourced from PubChem (CID 25013753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).