4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide

C24H29F3N6O4 — CID 154650742

IUPAC4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F
InChIInChI=1S/C24H29F3N6O4/c1-4-17(34)13-15-5-6-16(14-18(15)24(25,26)27)33-8-7-19(30-22(33)37)29-21(36)32-11-9-31(10-12-32)20(35)23(2,3)28/h5-8,14H,4,9-13,28H2,1-3H3,(H,29,30,36,37)
InChIKeyFVRLCZMCOZLLBJ-UHFFFAOYSA-N
MW522.53 g/mol
LogP2.19
Rot. Bonds6

About 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide

4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 154650742) has the molecular formula C24H29F3N6O4 and a molecular weight of 522.53 g/mol. Its IUPAC name is 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID154650742
Molecular FormulaC24H29F3N6O4
Molecular Weight522.53 g/mol
Exact Mass522.22
IUPAC Name4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F
InChIInChI=1S/C24H29F3N6O4/c1-4-17(34)13-15-5-6-16(14-18(15)24(25,26)27)33-8-7-19(30-22(33)37)29-21(36)32-11-9-31(10-12-32)20(35)23(2,3)28/h5-8,14H,4,9-13,28H2,1-3H3,(H,29,30,36,37)
InChIKeyFVRLCZMCOZLLBJ-UHFFFAOYSA-N
XLogP2.19
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 154650742) is 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide is CCC(=O)Cc1ccc(-n2ccc(NC(=O)N3CCN(C(=O)C(C)(C)N)CC3)nc2=O)cc1C(F)(F)F.
What is the InChIKey of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FVRLCZMCOZLLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N6O4/c1-4-17(34)13-15-5-6-16(14-18(15)24(25,26)27)33-8-7-19(30-22(33)37)29-21(36)32-11-9-31(10-12-32)20(35)23(2,3)28/h5-8,14H,4,9-13,28H2,1-3H3,(H,29,30,36,37).
What are the key properties of 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide?
4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-methylpropanoyl)-N-[2-oxo-1-[4-(2-oxobutyl)-3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 154650742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).