1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide

C40H45BrFIN6O4 — CID 70198082

IUPAC1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide
SMILESCN1CCC(C(=O)c2cccc(NC(=O)Nc3ccccc3Br)c2)CC1.CN1CCCCC1C(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.I
InChIInChI=1S/C20H22BrN3O2.C20H22FN3O2.HI/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)22-20(26)23-18-8-3-2-7-17(18)21;1-24-12-3-2-7-18(24)19(25)14-5-4-6-17(13-14)23-20(26)22-16-10-8-15(21)9-11-16;/h2-8,13-14H,9-12H2,1H3,(H2,22,23,26);4-6,8-11,13,18H,2-3,7,12H2,1H3,(H2,22,23,26);1H
InChIKeyRRCKZDFPPXCSSU-UHFFFAOYSA-N
MW899.64 g/mol
LogP9.37
Rot. Bonds8

About 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide

1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide (PubChem CID 70198082) has the molecular formula C40H45BrFIN6O4 and a molecular weight of 899.64 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide
PubChem CID70198082
Molecular FormulaC40H45BrFIN6O4
Molecular Weight899.64 g/mol
Exact Mass898.17
IUPAC Name1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide
SMILESCN1CCC(C(=O)c2cccc(NC(=O)Nc3ccccc3Br)c2)CC1.CN1CCCCC1C(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.I
InChIInChI=1S/C20H22BrN3O2.C20H22FN3O2.HI/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)22-20(26)23-18-8-3-2-7-17(18)21;1-24-12-3-2-7-18(24)19(25)14-5-4-6-17(13-14)23-20(26)22-16-10-8-15(21)9-11-16;/h2-8,13-14H,9-12H2,1H3,(H2,22,23,26);4-6,8-11,13,18H,2-3,7,12H2,1H3,(H2,22,23,26);1H
InChIKeyRRCKZDFPPXCSSU-UHFFFAOYSA-N
XLogP9.37
TPSA122.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.64
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-3-(4-fluorophenyl)urea
CID 835097
(2S)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide;(2R)-2-hydroxy-N-[3-(1-methylpiperidine-4-carbonyl)phenyl]propanamide
CID 160998989
1-methyl-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]thiourea
CID 86759511
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,4,5-tetrafluorophenyl)urea;octanoic acid
CID 87796576
[3-(2-fluoroanilino)phenyl]-(1-methylpiperidin-4-yl)methanone;(1-methylpiperidin-4-yl)-[3-[2-(trifluoromethoxy)anilino]phenyl]methanone
CID 162621763
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(3-phenylbutyl)urea
CID 69353611
[3-[(2-bromophenyl)carbamoylamino]phenyl] acetate
CID 108865321
5-[(2-bromophenyl)carbamoylamino]-N-cyclopropyl-2-pyrrolidin-1-ylbenzamide
CID 1065599
1-[3-(1-methylpiperidine-4-carbonyl)phenyl]-3-(2,3,5-trifluorophenyl)thiourea;sulfo hydrogen sulfate
CID 87797044
[3-(butoxyamino)phenyl]-(1-methylpiperidin-4-yl)methanone
CID 87797066
1-(aminomethyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]-1-phenylthiourea
CID 174366758
N-[3-[(2-bromophenyl)carbamoylamino]-4-pyrrolidin-1-ylphenyl]-4-methylbenzamide
CID 46326414

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide?
The IUPAC name of 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide (CID 70198082) is 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide.
What is the SMILES notation for 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide?
The canonical SMILES for 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide is CN1CCC(C(=O)c2cccc(NC(=O)Nc3ccccc3Br)c2)CC1.CN1CCCCC1C(=O)c1cccc(NC(=O)Nc2ccc(F)cc2)c1.I.
What is the InChIKey of 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide?
The InChIKey is RRCKZDFPPXCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2.C20H22FN3O2.HI/c1-24-11-9-14(10-12-24)19(25)15-5-4-6-16(13-15)22-20(26)23-18-8-3-2-7-17(18)21;1-24-12-3-2-7-18(24)19(25)14-5-4-6-17(13-14)23-20(26)22-16-10-8-15(21)9-11-16;/h2-8,13-14H,9-12H2,1H3,(H2,22,23,26);4-6,8-11,13,18H,2-3,7,12H2,1H3,(H2,22,23,26);1H.
What are the key properties of 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide?
1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide has a molecular weight of 899.64 g/mol, XLogP of 9.37, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-[3-(1-methylpiperidine-4-carbonyl)phenyl]urea;1-(4-fluorophenyl)-3-[3-(1-methylpiperidine-2-carbonyl)phenyl]urea;hydroiodide is sourced from PubChem (CID 70198082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).