1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

C24H29FN4O2 — CID 1054408

IUPAC1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29FN4O2/c1-17-9-13-28(14-10-17)22-8-7-20(16-21(22)23(30)29-11-2-3-12-29)27-24(31)26-19-6-4-5-18(25)15-19/h4-8,15-17H,2-3,9-14H2,1H3,(H2,26,27,31)
InChIKeyBRVXXHHBHLZLRN-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.94
Rot. Bonds4

About 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 1054408) has the molecular formula C24H29FN4O2 and a molecular weight of 424.52 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID1054408
Molecular FormulaC24H29FN4O2
Molecular Weight424.52 g/mol
Exact Mass424.23
IUPAC Name1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C24H29FN4O2/c1-17-9-13-28(14-10-17)22-8-7-20(16-21(22)23(30)29-11-2-3-12-29)27-24(31)26-19-6-4-5-18(25)15-19/h4-8,15-17H,2-3,9-14H2,1H3,(H2,26,27,31)
InChIKeyBRVXXHHBHLZLRN-UHFFFAOYSA-N
XLogP4.94
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054434
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42751588
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086
2,2-dichloro-N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054041
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 1054408) is 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is CC1CCN(c2ccc(NC(=O)Nc3cccc(F)c3)cc2C(=O)N2CCCC2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is BRVXXHHBHLZLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O2/c1-17-9-13-28(14-10-17)22-8-7-20(16-21(22)23(30)29-11-2-3-12-29)27-24(31)26-19-6-4-5-18(25)15-19/h4-8,15-17H,2-3,9-14H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 424.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1054408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).