1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C16H18F4N4O — CID 97068175

IUPAC1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@H](c2c(C)nn(C)c2C)C(F)(F)F)ccc1F
InChIInChI=1S/C16H18F4N4O/c1-8-7-11(5-6-12(8)17)21-15(25)22-14(16(18,19)20)13-9(2)23-24(4)10(13)3/h5-7,14H,1-4H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyJDWVIZQZQUCUAB-CQSZACIVSA-N
MW358.34 g/mol
LogP3.91
Rot. Bonds3

About 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 97068175) has the molecular formula C16H18F4N4O and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID97068175
Molecular FormulaC16H18F4N4O
Molecular Weight358.34 g/mol
Exact Mass358.14
IUPAC Name1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1cc(NC(=O)N[C@H](c2c(C)nn(C)c2C)C(F)(F)F)ccc1F
InChIInChI=1S/C16H18F4N4O/c1-8-7-11(5-6-12(8)17)21-15(25)22-14(16(18,19)20)13-9(2)23-24(4)10(13)3/h5-7,14H,1-4H3,(H2,21,22,25)/t14-/m1/s1
InChIKeyJDWVIZQZQUCUAB-CQSZACIVSA-N
XLogP3.91
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 97068175) is 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1cc(NC(=O)N[C@H](c2c(C)nn(C)c2C)C(F)(F)F)ccc1F.
What is the InChIKey of 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is JDWVIZQZQUCUAB-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18F4N4O/c1-8-7-11(5-6-12(8)17)21-15(25)22-14(16(18,19)20)13-9(2)23-24(4)10(13)3/h5-7,14H,1-4H3,(H2,21,22,25)/t14-/m1/s1.
What are the key properties of 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 358.34 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methylphenyl)-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97068175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).