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

C24H19F4N7O2 — CID 118393273

IUPACN-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N7O2/c1-35-8-7-18(34-35)14-9-15(17(25)10-16(14)24(26,27)28)22(36)32-19-11-30-20(12-31-23(29)37)33-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,32,36)(H3,29,31,37)
InChIKeyXFDYNNNFTUXHOF-UHFFFAOYSA-N
MW513.46 g/mol
LogP4.12
Rot. Bonds6

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

N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118393273) has the molecular formula C24H19F4N7O2 and a molecular weight of 513.46 g/mol. Its IUPAC name is N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118393273
Molecular FormulaC24H19F4N7O2
Molecular Weight513.46 g/mol
Exact Mass513.15
IUPAC NameN-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H19F4N7O2/c1-35-8-7-18(34-35)14-9-15(17(25)10-16(14)24(26,27)28)22(36)32-19-11-30-20(12-31-23(29)37)33-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,32,36)(H3,29,31,37)
InChIKeyXFDYNNNFTUXHOF-UHFFFAOYSA-N
XLogP4.12
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118393273) is N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cnc(CNC(N)=O)nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is XFDYNNNFTUXHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N7O2/c1-35-8-7-18(34-35)14-9-15(17(25)10-16(14)24(26,27)28)22(36)32-19-11-30-20(12-31-23(29)37)33-21(19)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,32,36)(H3,29,31,37).
What are the key properties of N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 513.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(carbamoylamino)methyl]-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118393273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).