[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea

C21H16ClF3N2O2 — CID 69003911

IUPAC[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cc1
InChIInChI=1S/C21H16ClF3N2O2/c22-15-3-1-2-13(11-15)18-17(29-20(24)25)9-6-14(19(18)23)10-12-4-7-16(8-5-12)27-21(26)28/h1-9,11,20H,10H2,(H3,26,27,28)
InChIKeySCCKDCYKTCCONZ-UHFFFAOYSA-N
MW420.82 g/mol
LogP5.83
Rot. Bonds6

About [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea

[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea (PubChem CID 69003911) has the molecular formula C21H16ClF3N2O2 and a molecular weight of 420.82 g/mol. Its IUPAC name is [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
PubChem CID69003911
Molecular FormulaC21H16ClF3N2O2
Molecular Weight420.82 g/mol
Exact Mass420.09
IUPAC Name[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea
SMILESNC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cc1
InChIInChI=1S/C21H16ClF3N2O2/c22-15-3-1-2-13(11-15)18-17(29-20(24)25)9-6-14(19(18)23)10-12-4-7-16(8-5-12)27-21(26)28/h1-9,11,20H,10H2,(H3,26,27,28)
InChIKeySCCKDCYKTCCONZ-UHFFFAOYSA-N
XLogP5.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.82
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea with MolForge

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Related Compounds

[4-[2-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]-2-hydroxyethyl]phenyl]urea
CID 68790612
(4-aminophenyl)-[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methanone;[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]urea
CID 159705006
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
[3-(3-chlorophenyl)-4-(difluoromethoxy)phenyl]methyl hydrogen carbonate
CID 141248603
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
N-[4-[3-(3-chlorophenyl)-2-fluoro-4-methoxybenzoyl]phenyl]acetamide
CID 58019879
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
3-(carbamoylamino)-N-[3-chloro-4-(difluoromethoxy)phenyl]benzamide
CID 26247982
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3-chlorophenyl)urea
CID 8002775
3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-oxidopyridin-1-ium-2-yl]-N-ethylpropanamide
CID 140592593

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea?
The IUPAC name of [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea (CID 69003911) is [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea.
What is the SMILES notation for [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea?
The canonical SMILES for [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea is NC(=O)Nc1ccc(Cc2ccc(OC(F)F)c(-c3cccc(Cl)c3)c2F)cc1.
What is the InChIKey of [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea?
The InChIKey is SCCKDCYKTCCONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O2/c22-15-3-1-2-13(11-15)18-17(29-20(24)25)9-6-14(19(18)23)10-12-4-7-16(8-5-12)27-21(26)28/h1-9,11,20H,10H2,(H3,26,27,28).
What are the key properties of [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea?
[4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea has a molecular weight of 420.82 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(3-chlorophenyl)-4-(difluoromethoxy)-2-fluorophenyl]methyl]phenyl]urea is sourced from PubChem (CID 69003911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).