2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone

C39H40Cl2F6N10O4 — CID 160602450

IUPAC2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone
SMILESNc1ncnc(C(=O)CC2CCN(C(=O)CNc3cccc(C(F)(F)F)c3)CC2)c1Cl.Nc1ncnc(C(=O)CC2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)C2)c1Cl
InChIInChI=1S/C20H21ClF3N5O2.C19H19ClF3N5O2/c21-17-18(27-11-28-19(17)25)15(30)8-12-4-6-29(7-5-12)16(31)10-26-14-3-1-2-13(9-14)20(22,23)24;20-16-17(25-10-26-18(16)24)14(29)6-11-4-5-28(8-11)9-15(30)27-13-3-1-2-12(7-13)19(21,22)23/h1-3,9,11-12,26H,4-8,10H2,(H2,25,27,28);1-3,7,10-11H,4-6,8-9H2,(H,27,30)(H2,24,25,26)
InChIKeyRELOBUXCKUEWFK-UHFFFAOYSA-N
MW897.71 g/mol
LogP6.92
Rot. Bonds12

About 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone

2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone (PubChem CID 160602450) has the molecular formula C39H40Cl2F6N10O4 and a molecular weight of 897.71 g/mol. Its IUPAC name is 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone
PubChem CID160602450
Molecular FormulaC39H40Cl2F6N10O4
Molecular Weight897.71 g/mol
Exact Mass896.25
IUPAC Name2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone
SMILESNc1ncnc(C(=O)CC2CCN(C(=O)CNc3cccc(C(F)(F)F)c3)CC2)c1Cl.Nc1ncnc(C(=O)CC2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)C2)c1Cl
InChIInChI=1S/C20H21ClF3N5O2.C19H19ClF3N5O2/c21-17-18(27-11-28-19(17)25)15(30)8-12-4-6-29(7-5-12)16(31)10-26-14-3-1-2-13(9-14)20(22,23)24;20-16-17(25-10-26-18(16)24)14(29)6-11-4-5-28(8-11)9-15(30)27-13-3-1-2-12(7-13)19(21,22)23/h1-3,9,11-12,26H,4-8,10H2,(H2,25,27,28);1-3,7,10-11H,4-6,8-9H2,(H,27,30)(H2,24,25,26)
InChIKeyRELOBUXCKUEWFK-UHFFFAOYSA-N
XLogP6.92
TPSA202.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.71
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone with MolForge

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Related Compounds

2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 139564748
6-amino-5-hydroxy-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide
CID 139564911
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-(4-hydroxypiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 31480654
2-[4-(difluoromethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 166601910
3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 147166864
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 90493981
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212
2-(1-butylpiperidin-4-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 145278481
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
4-methyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]pentan-1-one
CID 56552591
N-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 124564664

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone?
The IUPAC name of 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone (CID 160602450) is 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone?
The canonical SMILES for 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone is Nc1ncnc(C(=O)CC2CCN(C(=O)CNc3cccc(C(F)(F)F)c3)CC2)c1Cl.Nc1ncnc(C(=O)CC2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)C2)c1Cl.
What is the InChIKey of 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone?
The InChIKey is RELOBUXCKUEWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N5O2.C19H19ClF3N5O2/c21-17-18(27-11-28-19(17)25)15(30)8-12-4-6-29(7-5-12)16(31)10-26-14-3-1-2-13(9-14)20(22,23)24;20-16-17(25-10-26-18(16)24)14(29)6-11-4-5-28(8-11)9-15(30)27-13-3-1-2-12(7-13)19(21,22)23/h1-3,9,11-12,26H,4-8,10H2,(H2,25,27,28);1-3,7,10-11H,4-6,8-9H2,(H,27,30)(H2,24,25,26).
What are the key properties of 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone?
2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone has a molecular weight of 897.71 g/mol, XLogP of 6.92, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;1-(6-amino-5-chloropyrimidin-4-yl)-2-[1-[2-[3-(trifluoromethyl)anilino]acetyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 160602450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).