N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C27H28F3N5O5 — CID 68761427

IUPACN-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(CN(Cc3ccccc3)C(=O)c3cc(=O)[nH]c(=O)[nH]3)c(OC(F)(F)F)c2)C1
InChIInChI=1S/C27H28F3N5O5/c1-33-11-10-20(16-33)34(2)24(37)18-8-9-19(22(12-18)40-27(28,29)30)15-35(14-17-6-4-3-5-7-17)25(38)21-13-23(36)32-26(39)31-21/h3-9,12-13,20H,10-11,14-16H2,1-2H3,(H2,31,32,36,39)
InChIKeyMAFJFCFOYGFZFO-UHFFFAOYSA-N
MW559.55 g/mol
LogP2.58
Rot. Bonds8

About N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 68761427) has the molecular formula C27H28F3N5O5 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID68761427
Molecular FormulaC27H28F3N5O5
Molecular Weight559.55 g/mol
Exact Mass559.20
IUPAC NameN-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCN1CCC(N(C)C(=O)c2ccc(CN(Cc3ccccc3)C(=O)c3cc(=O)[nH]c(=O)[nH]3)c(OC(F)(F)F)c2)C1
InChIInChI=1S/C27H28F3N5O5/c1-33-11-10-20(16-33)34(2)24(37)18-8-9-19(22(12-18)40-27(28,29)30)15-35(14-17-6-4-3-5-7-17)25(38)21-13-23(36)32-26(39)31-21/h3-9,12-13,20H,10-11,14-16H2,1-2H3,(H2,31,32,36,39)
InChIKeyMAFJFCFOYGFZFO-UHFFFAOYSA-N
XLogP2.58
TPSA118.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 68761427) is N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is CN1CCC(N(C)C(=O)c2ccc(CN(Cc3ccccc3)C(=O)c3cc(=O)[nH]c(=O)[nH]3)c(OC(F)(F)F)c2)C1.
What is the InChIKey of N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is MAFJFCFOYGFZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5/c1-33-11-10-20(16-33)34(2)24(37)18-8-9-19(22(12-18)40-27(28,29)30)15-35(14-17-6-4-3-5-7-17)25(38)21-13-23(36)32-26(39)31-21/h3-9,12-13,20H,10-11,14-16H2,1-2H3,(H2,31,32,36,39).
What are the key properties of N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 68761427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).