1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

C24H18F4N4O — CID 10551663

IUPAC1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C24H18F4N4O/c25-18-6-4-15(5-7-18)13-32(24(33)30-23-20(27)11-19(26)12-21(23)28)14-16-2-1-3-17(10-16)22-8-9-29-31-22/h1-12H,13-14H2,(H,29,31)(H,30,33)
InChIKeyAAERNHWNNRMQJO-UHFFFAOYSA-N
MW454.43 g/mol
LogP5.87
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea

1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 10551663) has the molecular formula C24H18F4N4O and a molecular weight of 454.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID10551663
Molecular FormulaC24H18F4N4O
Molecular Weight454.43 g/mol
Exact Mass454.14
IUPAC Name1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESO=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1
InChIInChI=1S/C24H18F4N4O/c25-18-6-4-15(5-7-18)13-32(24(33)30-23-20(27)11-19(26)12-21(23)28)14-16-2-1-3-17(10-16)22-8-9-29-31-22/h1-12H,13-14H2,(H,29,31)(H,30,33)
InChIKeyAAERNHWNNRMQJO-UHFFFAOYSA-N
XLogP5.87
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.43
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 60202428
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CID 66549271
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CID 66549275
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CID 11338019
CID 11338019
CID 11416356
CID 11416356
CID 16749350
CID 16749350
CID 16749351
CID 16749351
CID 22337600
CID 22337600
CID 23581364
CID 23581364
CID 56596554
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CID 11488078
CID 11488078

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea (CID 10551663) is 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is O=C(Nc1c(F)cc(F)cc1F)N(Cc1ccc(F)cc1)Cc1cccc(-c2ccn[nH]2)c1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is AAERNHWNNRMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O/c25-18-6-4-15(5-7-18)13-32(24(33)30-23-20(27)11-19(26)12-21(23)28)14-16-2-1-3-17(10-16)22-8-9-29-31-22/h1-12H,13-14H2,(H,29,31)(H,30,33).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea?
1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 454.43 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-[[3-(1H-pyrazol-5-yl)phenyl]methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 10551663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).