3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

C28H30F3N3O5 — CID 15005739

IUPAC3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C(=O)N1
InChIInChI=1S/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/t20-,24?/m0/s1
InChIKeyIKTCQXBLEMUSIF-QHELBMECSA-N
MW545.56 g/mol
LogP5.41
Rot. Bonds6

About 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate

3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (PubChem CID 15005739) has the molecular formula C28H30F3N3O5 and a molecular weight of 545.56 g/mol. Its IUPAC name is 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
PubChem CID15005739
Molecular FormulaC28H30F3N3O5
Molecular Weight545.56 g/mol
Exact Mass545.21
IUPAC Name3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C(=O)N1
InChIInChI=1S/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/t20-,24?/m0/s1
InChIKeyIKTCQXBLEMUSIF-QHELBMECSA-N
XLogP5.41
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The IUPAC name of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate (CID 15005739) is 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)C(=O)N1.
What is the InChIKey of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
The InChIKey is IKTCQXBLEMUSIF-QHELBMECSA-N. The full InChI is InChI=1S/C28H30F3N3O5/c1-17(2)38-25(35)23-18(3)32-26(36)34(24(23)21-11-7-8-12-22(21)28(29,30)31)27(37)39-20-13-14-33(16-20)15-19-9-5-4-6-10-19/h4-12,17,20,24H,13-16H2,1-3H3,(H,32,36)/t20-,24?/m0/s1.
What are the key properties of 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate?
3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate has a molecular weight of 545.56 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[(3S)-1-benzylpyrrolidin-3-yl] 5-O-propan-2-yl 6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-3,5-dicarboxylate is sourced from PubChem (CID 15005739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).