1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

C26H30F3N3O2 — CID 139657090

IUPAC1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCN(Cc1cccn1-c1ccccc1OC)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C26H30F3N3O2/c1-3-4-5-6-9-14-31(26(33)30-25-21(28)16-19(27)17-22(25)29)18-20-11-10-15-32(20)23-12-7-8-13-24(23)34-2/h7-8,10-13,15-17H,3-6,9,14,18H2,1-2H3,(H,30,33)
InChIKeyWRODQJDMDJWWRY-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.91
Rot. Bonds11

About 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea

1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea (PubChem CID 139657090) has the molecular formula C26H30F3N3O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea.

Molecular Properties

Compound Name1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
PubChem CID139657090
Molecular FormulaC26H30F3N3O2
Molecular Weight473.54 g/mol
Exact Mass473.23
IUPAC Name1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
SMILESCCCCCCCN(Cc1cccn1-c1ccccc1OC)C(=O)Nc1c(F)cc(F)cc1F
InChIInChI=1S/C26H30F3N3O2/c1-3-4-5-6-9-14-31(26(33)30-25-21(28)16-19(27)17-22(25)29)18-20-11-10-15-32(20)23-12-7-8-13-24(23)34-2/h7-8,10-13,15-17H,3-6,9,14,18H2,1-2H3,(H,30,33)
InChIKeyWRODQJDMDJWWRY-UHFFFAOYSA-N
XLogP6.91
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-chloro-1-phenylpyrrol-2-yl)methyl]-1-heptyl-3-(2,4,6-trifluorophenyl)urea
CID 139657134
3-(3-fluorophenyl)-1-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-1-pentylurea
CID 3268464
1-benzyl-1-[[1-(4-nitrophenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea
CID 139657080
1-butyl-3-(3,5-dimethoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4285043
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2-ethoxyphenyl)-1-pentylurea
CID 3652209
N-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-N-methyl-1-phenylmethanamine
CID 5104530
1-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-3-(2,4-difluorophenyl)-1-(3-methoxypropyl)urea
CID 4041810
1-butyl-3-(3-methoxyphenyl)-1-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4552615
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301
1-butyl-3-(2,6-dichlorophenyl)-1-[2-[(4R)-4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]urea
CID 98407425
1-butyl-1-[2-[4-(2,5-dimethoxyphenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-(2-methoxyphenyl)urea
CID 4262436

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The IUPAC name of 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea (CID 139657090) is 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea.
What is the SMILES notation for 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The canonical SMILES for 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea is CCCCCCCN(Cc1cccn1-c1ccccc1OC)C(=O)Nc1c(F)cc(F)cc1F.
What is the InChIKey of 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
The InChIKey is WRODQJDMDJWWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O2/c1-3-4-5-6-9-14-31(26(33)30-25-21(28)16-19(27)17-22(25)29)18-20-11-10-15-32(20)23-12-7-8-13-24(23)34-2/h7-8,10-13,15-17H,3-6,9,14,18H2,1-2H3,(H,30,33).
What are the key properties of 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea?
1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea has a molecular weight of 473.54 g/mol, XLogP of 6.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-[[1-(2-methoxyphenyl)pyrrol-2-yl]methyl]-3-(2,4,6-trifluorophenyl)urea is sourced from PubChem (CID 139657090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).