2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

C19H22ClF3N6O2 — CID 139564748

IUPAC2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(O)(NC1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1)c1ncnc(N)c1Cl
InChIInChI=1S/C19H22ClF3N6O2/c1-18(31,16-15(20)17(24)26-10-25-16)28-13-5-6-29(8-13)9-14(30)27-12-4-2-3-11(7-12)19(21,22)23/h2-4,7,10,13,28,31H,5-6,8-9H2,1H3,(H,27,30)(H2,24,25,26)
InChIKeyCHMKHCGMROHVNQ-UHFFFAOYSA-N
MW458.87 g/mol
LogP2.20
Rot. Bonds6

About 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 139564748) has the molecular formula C19H22ClF3N6O2 and a molecular weight of 458.87 g/mol. Its IUPAC name is 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID139564748
Molecular FormulaC19H22ClF3N6O2
Molecular Weight458.87 g/mol
Exact Mass458.14
IUPAC Name2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(O)(NC1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1)c1ncnc(N)c1Cl
InChIInChI=1S/C19H22ClF3N6O2/c1-18(31,16-15(20)17(24)26-10-25-16)28-13-5-6-29(8-13)9-14(30)27-12-4-2-3-11(7-12)19(21,22)23/h2-4,7,10,13,28,31H,5-6,8-9H2,1H3,(H,27,30)(H2,24,25,26)
InChIKeyCHMKHCGMROHVNQ-UHFFFAOYSA-N
XLogP2.20
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.87
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-amino-5-hydroxy-N-[1-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]piperidin-3-yl]pyrimidine-4-carboxamide
CID 139564911
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
2-[3-(methylamino)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide;hydrochloride
CID 119920212
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
2-[4-(hydroxymethyl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 60500965
2-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 90493981
2-(4-cyclopentylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 34421603
2-[4-(triazol-1-yl)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 42609562
3-acetamido-N-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 72862706
2-[4-(1,3-thiazol-2-yloxy)piperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 163344890
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 120774509

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 139564748) is 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(O)(NC1CCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1)c1ncnc(N)c1Cl.
What is the InChIKey of 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CHMKHCGMROHVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF3N6O2/c1-18(31,16-15(20)17(24)26-10-25-16)28-13-5-6-29(8-13)9-14(30)27-12-4-2-3-11(7-12)19(21,22)23/h2-4,7,10,13,28,31H,5-6,8-9H2,1H3,(H,27,30)(H2,24,25,26).
What are the key properties of 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 458.87 g/mol, XLogP of 2.20, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(6-amino-5-chloropyrimidin-4-yl)-1-hydroxyethyl]amino]pyrrolidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 139564748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).