(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate

C15H15F3N4O4 — CID 163202911

IUPAC(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOc1nc(OC)nc(OC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C15H15F3N4O4/c1-24-13-20-14(25-2)22-15(21-13)26-12(23)5-8(19)3-7-4-10(17)11(18)6-9(7)16/h4,6,8H,3,5,19H2,1-2H3/t8-/m1/s1
InChIKeyXRSXIDAJISLKSI-MRVPVSSYSA-N
MW372.30 g/mol
LogP1.17
Rot. Bonds7

About (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate

(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate (PubChem CID 163202911) has the molecular formula C15H15F3N4O4 and a molecular weight of 372.30 g/mol. Its IUPAC name is (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate.

Molecular Properties

Compound Name(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
PubChem CID163202911
Molecular FormulaC15H15F3N4O4
Molecular Weight372.30 g/mol
Exact Mass372.10
IUPAC Name(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate
SMILESCOc1nc(OC)nc(OC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1
InChIInChI=1S/C15H15F3N4O4/c1-24-13-20-14(25-2)22-15(21-13)26-12(23)5-8(19)3-7-4-10(17)11(18)6-9(7)16/h4,6,8H,3,5,19H2,1-2H3/t8-/m1/s1
InChIKeyXRSXIDAJISLKSI-MRVPVSSYSA-N
XLogP1.17
TPSA109.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-(2,4,5-trifluorophenyl)pentan-2-one
CID 76606923
butyl 3-amino-4-(2,4,5-trifluorophenyl)butanoate
CID 129041483
(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 7146283
3-amino-4-(2,4,5-trifluorophenyl)butanoic acid
CID 174927990
methyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 72978585
3-amino-N-phenyl-4-(2,4,5-trifluorophenyl)butanamide
CID 169187552
2-amino-3-(2,4,5-trifluorophenyl)propan-1-ol
CID 130874631
ethyl 3-amino-4-(2,5-difluorophenyl)butanoate
CID 59009740
(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 69029163
[7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl] methyl carbonate
CID 90309317
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate;hydrochloride
CID 74926859

Frequently Asked Questions

What is the IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The IUPAC name of (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate (CID 163202911) is (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate.
What is the SMILES notation for (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The canonical SMILES for (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate is COc1nc(OC)nc(OC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)n1.
What is the InChIKey of (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
The InChIKey is XRSXIDAJISLKSI-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H15F3N4O4/c1-24-13-20-14(25-2)22-15(21-13)26-12(23)5-8(19)3-7-4-10(17)11(18)6-9(7)16/h4,6,8H,3,5,19H2,1-2H3/t8-/m1/s1.
What are the key properties of (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate?
(4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate has a molecular weight of 372.30 g/mol, XLogP of 1.17, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxy-1,3,5-triazin-2-yl) (3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoate is sourced from PubChem (CID 163202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).