4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide

C28H32Cl2FN5O — CID 66740995

IUPAC4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(C2CCN(C(=O)NN3CCCC3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H32Cl2FN5O/c1-28(2,20-5-10-23(29)24(30)17-20)25-18-32-26(36(25)22-8-6-21(31)7-9-22)19-11-15-34(16-12-19)27(37)33-35-13-3-4-14-35/h5-10,17-19H,3-4,11-16H2,1-2H3,(H,33,37)
InChIKeyXGFZJISFFNOYJK-UHFFFAOYSA-N
MW544.50 g/mol
LogP6.54
Rot. Bonds5

About 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide

4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide (PubChem CID 66740995) has the molecular formula C28H32Cl2FN5O and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide
PubChem CID66740995
Molecular FormulaC28H32Cl2FN5O
Molecular Weight544.50 g/mol
Exact Mass543.20
IUPAC Name4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(C2CCN(C(=O)NN3CCCC3)CC2)n1-c1ccc(F)cc1
InChIInChI=1S/C28H32Cl2FN5O/c1-28(2,20-5-10-23(29)24(30)17-20)25-18-32-26(36(25)22-8-6-21(31)7-9-22)19-11-15-34(16-12-19)27(37)33-35-13-3-4-14-35/h5-10,17-19H,3-4,11-16H2,1-2H3,(H,33,37)
InChIKeyXGFZJISFFNOYJK-UHFFFAOYSA-N
XLogP6.54
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide?
The IUPAC name of 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide (CID 66740995) is 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide?
The canonical SMILES for 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(C2CCN(C(=O)NN3CCCC3)CC2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide?
The InChIKey is XGFZJISFFNOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2FN5O/c1-28(2,20-5-10-23(29)24(30)17-20)25-18-32-26(36(25)22-8-6-21(31)7-9-22)19-11-15-34(16-12-19)27(37)33-35-13-3-4-14-35/h5-10,17-19H,3-4,11-16H2,1-2H3,(H,33,37).
What are the key properties of 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide?
4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]-N-pyrrolidin-1-ylpiperidine-1-carboxamide is sourced from PubChem (CID 66740995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).