N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide

C17H20F4N4O3 — CID 56649994

IUPACN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C(O)C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C17H20F4N4O3/c1-15(2)13(28)25(4)14(22)24-16(15,3)9-7-8(5-6-10(9)18)23-12(27)11(26)17(19,20)21/h5-7,11,26H,1-4H3,(H2,22,24)(H,23,27)/t11?,16-/m1/s1
InChIKeyDSHHTSMMARPPKH-WVQRXBFSSA-N
MW404.36 g/mol
LogP1.72
Rot. Bonds3

About N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide

N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide (PubChem CID 56649994) has the molecular formula C17H20F4N4O3 and a molecular weight of 404.36 g/mol. Its IUPAC name is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide.

Molecular Properties

Compound NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide
PubChem CID56649994
Molecular FormulaC17H20F4N4O3
Molecular Weight404.36 g/mol
Exact Mass404.15
IUPAC NameN-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide
SMILESCN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C(O)C(F)(F)F)ccc2F)N=C1N
InChIInChI=1S/C17H20F4N4O3/c1-15(2)13(28)25(4)14(22)24-16(15,3)9-7-8(5-6-10(9)18)23-12(27)11(26)17(19,20)21/h5-7,11,26H,1-4H3,(H2,22,24)(H,23,27)/t11?,16-/m1/s1
InChIKeyDSHHTSMMARPPKH-WVQRXBFSSA-N
XLogP1.72
TPSA108.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.36
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The IUPAC name of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide (CID 56649994) is N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide.
What is the SMILES notation for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The canonical SMILES for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide is CN1C(=O)C(C)(C)[C@@](C)(c2cc(NC(=O)C(O)C(F)(F)F)ccc2F)N=C1N.
What is the InChIKey of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
The InChIKey is DSHHTSMMARPPKH-WVQRXBFSSA-N. The full InChI is InChI=1S/C17H20F4N4O3/c1-15(2)13(28)25(4)14(22)24-16(15,3)9-7-8(5-6-10(9)18)23-12(27)11(26)17(19,20)21/h5-7,11,26H,1-4H3,(H2,22,24)(H,23,27)/t11?,16-/m1/s1.
What are the key properties of N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide?
N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide has a molecular weight of 404.36 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]-3,3,3-trifluoro-2-hydroxypropanamide is sourced from PubChem (CID 56649994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).