2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C27H21F4N7O3 — CID 118393434

IUPAC2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CC(=O)N(Cc2ncc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1=O
InChIInChI=1S/C27H21F4N7O3/c1-36-14-23(39)38(26(36)41)13-22-32-12-21(24(34-22)15-6-4-3-5-7-15)33-25(40)17-10-16(20-8-9-37(2)35-20)18(11-19(17)28)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,40)
InChIKeyDYWPXKHCMKFQKJ-UHFFFAOYSA-N
MW567.50 g/mol
LogP4.35
Rot. Bonds6

About 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393434) has the molecular formula C27H21F4N7O3 and a molecular weight of 567.50 g/mol. Its IUPAC name is 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393434
Molecular FormulaC27H21F4N7O3
Molecular Weight567.50 g/mol
Exact Mass567.16
IUPAC Name2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCN1CC(=O)N(Cc2ncc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1=O
InChIInChI=1S/C27H21F4N7O3/c1-36-14-23(39)38(26(36)41)13-22-32-12-21(24(34-22)15-6-4-3-5-7-15)33-25(40)17-10-16(20-8-9-37(2)35-20)18(11-19(17)28)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,40)
InChIKeyDYWPXKHCMKFQKJ-UHFFFAOYSA-N
XLogP4.35
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.50
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393434) is 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is CN1CC(=O)N(Cc2ncc(NC(=O)c3cc(-c4ccn(C)n4)c(C(F)(F)F)cc3F)c(-c3ccccc3)n2)C1=O.
What is the InChIKey of 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is DYWPXKHCMKFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O3/c1-36-14-23(39)38(26(36)41)13-22-32-12-21(24(34-22)15-6-4-3-5-7-15)33-25(40)17-10-16(20-8-9-37(2)35-20)18(11-19(17)28)27(29,30)31/h3-12H,13-14H2,1-2H3,(H,33,40).
What are the key properties of 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 567.50 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).