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

C33H37F9N4O3S — CID 25022380

IUPACN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H37F9N4O3S/c1-4-45(19-22-7-5-6-8-22)29-10-9-25(31(34,35)36)15-24(29)20-46(30-43-17-28(18-44-30)49-11-12-50(3,47)48)21(2)23-13-26(32(37,38)39)16-27(14-23)33(40,41)42/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3
InChIKeyIPEQHQPRCFXTGK-UHFFFAOYSA-N
MW740.73 g/mol
LogP8.74
Rot. Bonds13

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

N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (PubChem CID 25022380) has the molecular formula C33H37F9N4O3S and a molecular weight of 740.73 g/mol. Its IUPAC name is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
PubChem CID25022380
Molecular FormulaC33H37F9N4O3S
Molecular Weight740.73 g/mol
Exact Mass740.24
IUPAC NameN-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H37F9N4O3S/c1-4-45(19-22-7-5-6-8-22)29-10-9-25(31(34,35)36)15-24(29)20-46(30-43-17-28(18-44-30)49-11-12-50(3,47)48)21(2)23-13-26(32(37,38)39)16-27(14-23)33(40,41)42/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3
InChIKeyIPEQHQPRCFXTGK-UHFFFAOYSA-N
XLogP8.74
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.73
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The IUPAC name of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine (CID 25022380) is N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine.
What is the SMILES notation for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The canonical SMILES for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is CCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(c1ncc(OCCS(C)(=O)=O)cn1)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
The InChIKey is IPEQHQPRCFXTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F9N4O3S/c1-4-45(19-22-7-5-6-8-22)29-10-9-25(31(34,35)36)15-24(29)20-46(30-43-17-28(18-44-30)49-11-12-50(3,47)48)21(2)23-13-26(32(37,38)39)16-27(14-23)33(40,41)42/h9-10,13-18,21-22H,4-8,11-12,19-20H2,1-3H3.
What are the key properties of N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine?
N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine has a molecular weight of 740.73 g/mol, XLogP of 8.74, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-5-(2-methylsulfonylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 25022380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).