3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide

C12H16F3N5O2 — CID 121137676

IUPAC3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide
SMILESCOc1nc(CNC(=O)CC(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C12H16F3N5O2/c1-22-11-18-8(7-16-9(21)6-12(13,14)15)17-10(19-11)20-4-2-3-5-20/h2-7H2,1H3,(H,16,21)
InChIKeyHPTOJWMMIFHBHA-UHFFFAOYSA-N
MW319.29 g/mol
LogP1.05
Rot. Bonds5

About 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide

3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide (PubChem CID 121137676) has the molecular formula C12H16F3N5O2 and a molecular weight of 319.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide
PubChem CID121137676
Molecular FormulaC12H16F3N5O2
Molecular Weight319.29 g/mol
Exact Mass319.13
IUPAC Name3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide
SMILESCOc1nc(CNC(=O)CC(F)(F)F)nc(N2CCCC2)n1
InChIInChI=1S/C12H16F3N5O2/c1-22-11-18-8(7-16-9(21)6-12(13,14)15)17-10(19-11)20-4-2-3-5-20/h2-7H2,1H3,(H,16,21)
InChIKeyHPTOJWMMIFHBHA-UHFFFAOYSA-N
XLogP1.05
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75421493
3,3,3-trifluoro-N-((4-methoxy-6-morpholino-1,3,5-triazin-2-yl)methyl)propanamide
CID 121137801
N-((4-(dimethylamino)-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 121137996
N-((4-(dimethylamino)-6-morpholino-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 121138114
N-((4,6-dimethoxy-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 122252814
N-((4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 122253025
3,3,3-trifluoro-N-((4-methoxy-6-(piperidin-1-yl)-1,3,5-triazin-2-yl)methyl)propanamide
CID 122253603
N-((4,6-bis(dimethylamino)-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 122254089
N-((4-(dimethylamino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl)methyl)-3,3,3-trifluoropropanamide
CID 122254620
3,3,3-trifluoro-N-((4-morpholino-6-(pyrrolidin-1-yl)-1,3,5-triazin-2-yl)methyl)propanamide
CID 122255129
2-[(4-Amino-6-methyl-1,3,5-triazin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 112746320
2-[(4-Amino-6-ethyl-1,3,5-triazin-2-yl)amino]-1-pyrrolidin-1-ylethanone
CID 112746321

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide (CID 121137676) is 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide is COc1nc(CNC(=O)CC(F)(F)F)nc(N2CCCC2)n1.
What is the InChIKey of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide?
The InChIKey is HPTOJWMMIFHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2/c1-22-11-18-8(7-16-9(21)6-12(13,14)15)17-10(19-11)20-4-2-3-5-20/h2-7H2,1H3,(H,16,21).
What are the key properties of 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide?
3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide has a molecular weight of 319.29 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(4-methoxy-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)methyl]propanamide is sourced from PubChem (CID 121137676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).