N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide

C31H34F3N5O4 — CID 21022341

IUPACN-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide
SMILESCCCCc1cc(C(F)(F)F)ccc1C(=O)N(CCC(N)=O)C(CC)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C31H34F3N5O4/c1-4-6-12-21-17-22(31(32,33)34)13-14-23(21)29(41)38(16-15-25(35)40)24(5-2)27-36-28-26(19(3)37-43-28)30(42)39(27)18-20-10-8-7-9-11-20/h7-11,13-14,17,24H,4-6,12,15-16,18H2,1-3H3,(H2,35,40)
InChIKeyPBHOATQTZNBOHN-UHFFFAOYSA-N
MW597.64 g/mol
LogP5.57
Rot. Bonds12

About N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide

N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide (PubChem CID 21022341) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide
PubChem CID21022341
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC NameN-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide
SMILESCCCCc1cc(C(F)(F)F)ccc1C(=O)N(CCC(N)=O)C(CC)c1nc2onc(C)c2c(=O)n1Cc1ccccc1
InChIInChI=1S/C31H34F3N5O4/c1-4-6-12-21-17-22(31(32,33)34)13-14-23(21)29(41)38(16-15-25(35)40)24(5-2)27-36-28-26(19(3)37-43-28)30(42)39(27)18-20-10-8-7-9-11-20/h7-11,13-14,17,24H,4-6,12,15-16,18H2,1-3H3,(H2,35,40)
InChIKeyPBHOATQTZNBOHN-UHFFFAOYSA-N
XLogP5.57
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-3-methylbenzamide
CID 22222357
3-aminopropyl-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]carbamic acid
CID 68890484
N-(3-anilinopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-4-methylbenzamide
CID 69219991
4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
CID 21022333
N-(3-aminopropyl)-N-[1-[5-benzyl-4-oxo-3-(trifluoromethyl)-[1,2]oxazolo[5,4-d]pyrimidin-6-yl]propyl]-4-methylbenzamide
CID 22222315
N-(3-amino-3-oxopropyl)-N-[5-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)heptyl]-2-methylpropanamide
CID 22222276
3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(cyclobutanecarbonyl)amino]propyl-tert-butylcarbamic acid
CID 90720243
N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-N-(2-cyanoethyl)-3-methylbutanamide
CID 22222290
3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(3-methylphenyl)sulfonylamino]propylcarbamic acid
CID 68886588
N-(3-aminopropyl)-N-[1-(3-benzyl-4-oxothieno[3,2-d]pyrimidin-2-yl)propyl]-4-(trifluoromethyl)benzamide
CID 54757932
3-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl-(4-chlorophenyl)sulfonylamino]propyl-tert-butylcarbamic acid
CID 91539895
N-(3-aminopropyl)-N-[(1R)-1-(5-benzyl-3-methyl-4-oxo-[1,2]thiazolo[5,4-d]pyrimidin-6-yl)propyl]-2,3-dichlorobenzamide
CID 68821455

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide (CID 21022341) is N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide is CCCCc1cc(C(F)(F)F)ccc1C(=O)N(CCC(N)=O)C(CC)c1nc2onc(C)c2c(=O)n1Cc1ccccc1.
What is the InChIKey of N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide?
The InChIKey is PBHOATQTZNBOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-4-6-12-21-17-22(31(32,33)34)13-14-23(21)29(41)38(16-15-25(35)40)24(5-2)27-36-28-26(19(3)37-43-28)30(42)39(27)18-20-10-8-7-9-11-20/h7-11,13-14,17,24H,4-6,12,15-16,18H2,1-3H3,(H2,35,40).
What are the key properties of N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide?
N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide has a molecular weight of 597.64 g/mol, XLogP of 5.57, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]-2-butyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 21022341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).