2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C21H15ClF3N3O4 — CID 99743627

IUPAC2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N3O4/c22-13-5-1-11(2-6-13)18-17-15(10-32-19(17)30)28(20(31)27-18)9-16(29)26-14-7-3-12(4-8-14)21(23,24)25/h1-8,18H,9-10H2,(H,26,29)(H,27,31)/t18-/m0/s1
InChIKeyMHVYOUZFVMWALS-SFHVURJKSA-N
MW465.82 g/mol
LogP3.87
Rot. Bonds4

About 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 99743627) has the molecular formula C21H15ClF3N3O4 and a molecular weight of 465.82 g/mol. Its IUPAC name is 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID99743627
Molecular FormulaC21H15ClF3N3O4
Molecular Weight465.82 g/mol
Exact Mass465.07
IUPAC Name2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15ClF3N3O4/c22-13-5-1-11(2-6-13)18-17-15(10-32-19(17)30)28(20(31)27-18)9-16(29)26-14-7-3-12(4-8-14)21(23,24)25/h1-8,18H,9-10H2,(H,26,29)(H,27,31)/t18-/m0/s1
InChIKeyMHVYOUZFVMWALS-SFHVURJKSA-N
XLogP3.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.82
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 91894862
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-phenylacetamide
CID 99743571
2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744680
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 99744681
N-(3-bromophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894871
N-(4-chloro-2-fluorophenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894859
N-(3-chloro-4-methoxyphenyl)-2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743551
2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 99744677
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 91894895
methyl 2-[[2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetyl]amino]benzoate
CID 99743548
N-(5-chloro-2-methoxyphenyl)-2-[(4R)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99747890
N-(3,5-difluorophenyl)-2-[(4R)-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]acetamide
CID 99743701

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 99743627) is 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(CN1C(=O)N[C@@H](c2ccc(Cl)cc2)C2=C1COC2=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is MHVYOUZFVMWALS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15ClF3N3O4/c22-13-5-1-11(2-6-13)18-17-15(10-32-19(17)30)28(20(31)27-18)9-16(29)26-14-7-3-12(4-8-14)21(23,24)25/h1-8,18H,9-10H2,(H,26,29)(H,27,31)/t18-/m0/s1.
What are the key properties of 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 465.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-(4-chlorophenyl)-2,5-dioxo-4,7-dihydro-3H-furo[3,4-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 99743627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).