1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea

C30H33FN4O2 — CID 1054391

IUPAC1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C30H33FN4O2/c31-26-10-4-5-11-27(26)33-30(37)32-24-12-13-28(25(21-24)29(36)35-16-6-7-17-35)34-18-14-23(15-19-34)20-22-8-2-1-3-9-22/h1-5,8-13,21,23H,6-7,14-20H2,(H2,32,33,37)
InChIKeyLRHMAHNKYWRNCV-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.16
Rot. Bonds6

About 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea

1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea (PubChem CID 1054391) has the molecular formula C30H33FN4O2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
PubChem CID1054391
Molecular FormulaC30H33FN4O2
Molecular Weight500.62 g/mol
Exact Mass500.26
IUPAC Name1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea
SMILESO=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)Nc1ccccc1F
InChIInChI=1S/C30H33FN4O2/c31-26-10-4-5-11-27(26)33-30(37)32-24-12-13-28(25(21-24)29(36)35-16-6-7-17-35)34-18-14-23(15-19-34)20-22-8-2-1-3-9-22/h1-5,8-13,21,23H,6-7,14-20H2,(H2,32,33,37)
InChIKeyLRHMAHNKYWRNCV-UHFFFAOYSA-N
XLogP6.16
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.16
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

N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751196
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-chloroacetamide
CID 1054008
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-[(4-fluorophenyl)methyl]benzamide
CID 3978698
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]propanamide
CID 1063832
2-(4-benzylpiperidin-1-yl)-5-[(2-fluorophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 3504793
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970
N-[4-(4-benzylpiperidin-1-yl)-3-(4-methylpiperidine-1-carbonyl)phenyl]-4-fluorobenzamide
CID 4209218
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082
5-[(2-fluorophenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 1067247
N-[4-(4-benzylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 4014189
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064177

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea (CID 1054391) is 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea is O=C(Nc1ccc(N2CCC(Cc3ccccc3)CC2)c(C(=O)N2CCCC2)c1)Nc1ccccc1F.
What is the InChIKey of 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea?
The InChIKey is LRHMAHNKYWRNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O2/c31-26-10-4-5-11-27(26)33-30(37)32-24-12-13-28(25(21-24)29(36)35-16-6-7-17-35)34-18-14-23(15-19-34)20-22-8-2-1-3-9-22/h1-5,8-13,21,23H,6-7,14-20H2,(H2,32,33,37).
What are the key properties of 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea?
1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea has a molecular weight of 500.62 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 1054391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).