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

C35H39F6N5O3S — CID 25013096

IUPAC3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H39F6N5O3S/c1-4-45(21-24-9-5-6-10-24)32-27(15-25-11-7-8-12-31(25)44-32)22-46(33-42-19-30(20-43-33)49-13-14-50(3,47)48)23(2)26-16-28(34(36,37)38)18-29(17-26)35(39,40)41/h7-8,11-12,15-20,23-24H,4-6,9-10,13-14,21-22H2,1-3H3
InChIKeyDXQGBOUCQZZBTG-UHFFFAOYSA-N
MW723.78 g/mol
LogP8.27
Rot. Bonds13

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

3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (PubChem CID 25013096) has the molecular formula C35H39F6N5O3S and a molecular weight of 723.78 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-ethylquinolin-2-amine.

Molecular Properties

Compound Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
PubChem CID25013096
Molecular FormulaC35H39F6N5O3S
Molecular Weight723.78 g/mol
Exact Mass723.27
IUPAC Name3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2ccccc2cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C35H39F6N5O3S/c1-4-45(21-24-9-5-6-10-24)32-27(15-25-11-7-8-12-31(25)44-32)22-46(33-42-19-30(20-43-33)49-13-14-50(3,47)48)23(2)26-16-28(34(36,37)38)18-29(17-26)35(39,40)41/h7-8,11-12,15-20,23-24H,4-6,9-10,13-14,21-22H2,1-3H3
InChIKeyDXQGBOUCQZZBTG-UHFFFAOYSA-N
XLogP8.27
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.78
LogP ≤ 58.27
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]ethyl-[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]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (CID 25013096) is 3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[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]ethyl-[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]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is CCN(CC1CCCC1)c1nc2ccccc2cc1CN(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-ethylquinolin-2-amine?
The InChIKey is DXQGBOUCQZZBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F6N5O3S/c1-4-45(21-24-9-5-6-10-24)32-27(15-25-11-7-8-12-31(25)44-32)22-46(33-42-19-30(20-43-33)49-13-14-50(3,47)48)23(2)26-16-28(34(36,37)38)18-29(17-26)35(39,40)41/h7-8,11-12,15-20,23-24H,4-6,9-10,13-14,21-22H2,1-3H3.
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-ethylquinolin-2-amine?
3-[[1-[3,5-bis(trifluoromethyl)phenyl]ethyl-[5-(2-methylsulfonylethoxy)pyrimidin-2-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine has a molecular weight of 723.78 g/mol, XLogP of 8.27, 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-ethylquinolin-2-amine is sourced from PubChem (CID 25013096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).