2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide

C25H28F6N4O4 — CID 138750526

IUPAC2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide
SMILESCc1nc(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C25H28F6N4O4/c1-12-16(5-4-6-17(12)24(26,27)28)13(2)32-21-20(22-38-7-8-39-22)18(33-14(3)34-21)9-19(36)35-15-10-23(37,11-15)25(29,30)31/h4-6,13,15,22,37H,7-11H2,1-3H3,(H,35,36)(H,32,33,34)/t13-,15?,23?/m1/s1
InChIKeySGHUQGDQRDYOIM-IZCNLJRESA-N
MW562.51 g/mol
LogP4.45
Rot. Bonds7

About 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide

2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide (PubChem CID 138750526) has the molecular formula C25H28F6N4O4 and a molecular weight of 562.51 g/mol. Its IUPAC name is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide.

Molecular Properties

Compound Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide
PubChem CID138750526
Molecular FormulaC25H28F6N4O4
Molecular Weight562.51 g/mol
Exact Mass562.20
IUPAC Name2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide
SMILESCc1nc(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1
InChIInChI=1S/C25H28F6N4O4/c1-12-16(5-4-6-17(12)24(26,27)28)13(2)32-21-20(22-38-7-8-39-22)18(33-14(3)34-21)9-19(36)35-15-10-23(37,11-15)25(29,30)31/h4-6,13,15,22,37H,7-11H2,1-3H3,(H,35,36)(H,32,33,34)/t13-,15?,23?/m1/s1
InChIKeySGHUQGDQRDYOIM-IZCNLJRESA-N
XLogP4.45
TPSA105.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.51
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide?
The IUPAC name of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide (CID 138750526) is 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide.
What is the SMILES notation for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide?
The canonical SMILES for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide is Cc1nc(CC(=O)NC2CC(O)(C(F)(F)F)C2)c(C2OCCO2)c(N[C@H](C)c2cccc(C(F)(F)F)c2C)n1.
What is the InChIKey of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide?
The InChIKey is SGHUQGDQRDYOIM-IZCNLJRESA-N. The full InChI is InChI=1S/C25H28F6N4O4/c1-12-16(5-4-6-17(12)24(26,27)28)13(2)32-21-20(22-38-7-8-39-22)18(33-14(3)34-21)9-19(36)35-15-10-23(37,11-15)25(29,30)31/h4-6,13,15,22,37H,7-11H2,1-3H3,(H,35,36)(H,32,33,34)/t13-,15?,23?/m1/s1.
What are the key properties of 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide?
2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide has a molecular weight of 562.51 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxolan-2-yl)-2-methyl-6-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-4-yl]-N-[3-hydroxy-3-(trifluoromethyl)cyclobutyl]acetamide is sourced from PubChem (CID 138750526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).