(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

C38H41FN6O3 — CID 22960960

IUPAC(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3CC3CCN(C(=O)OCc4ccc(F)cc4)CC3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C38H41FN6O3/c1-41-17-19-43(20-18-41)37(46)36-25-42(24-35(36)34-8-4-6-30-5-2-3-7-33(30)34)23-32-21-40-27-45(32)22-28-13-15-44(16-14-28)38(47)48-26-29-9-11-31(39)12-10-29/h2-12,21,24-25,27-28H,13-20,22-23,26H2,1H3
InChIKeyOZKFWEUKEHHLMK-UHFFFAOYSA-N
MW648.78 g/mol
LogP6.13
Rot. Bonds8

About (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 22960960) has the molecular formula C38H41FN6O3 and a molecular weight of 648.78 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID22960960
Molecular FormulaC38H41FN6O3
Molecular Weight648.78 g/mol
Exact Mass648.32
IUPAC Name(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCN1CCN(C(=O)c2cn(Cc3cncn3CC3CCN(C(=O)OCc4ccc(F)cc4)CC3)cc2-c2cccc3ccccc23)CC1
InChIInChI=1S/C38H41FN6O3/c1-41-17-19-43(20-18-41)37(46)36-25-42(24-35(36)34-8-4-6-30-5-2-3-7-33(30)34)23-32-21-40-27-45(32)22-28-13-15-44(16-14-28)38(47)48-26-29-9-11-31(39)12-10-29/h2-12,21,24-25,27-28H,13-20,22-23,26H2,1H3
InChIKeyOZKFWEUKEHHLMK-UHFFFAOYSA-N
XLogP6.13
TPSA75.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.78
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
CID 18435763
[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 22960962
(4-fluorophenyl)methyl 4-[[5-[[4-(4-methylpiperazin-1-yl)-3-naphthalen-1-yl-5-(oxomethylidene)-2H-pyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 54338674
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22891988
benzyl 4-[[5-[[4-(morpholine-4-carbonyl)-3-naphthalen-1-ylpyrazol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22891997
3-methylbutyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960972
methyl 4-naphthalen-1-yl-2-[[3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]imidazol-4-yl]methyl]-1,3-thiazole-5-carboxylate
CID 22891999
benzyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]-4-methylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 142668442
benzyl 4-[[5-(chloromethyl)imidazol-1-yl]methyl]piperidine-1-carboxylate;hydrochloride
CID 18670921
[1-[[3-(3-ethoxypropyl)-5-methylimidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 23557163
[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 172681485
1-[[3-[(4-bromophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410167

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 22960960) is (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is CN1CCN(C(=O)c2cn(Cc3cncn3CC3CCN(C(=O)OCc4ccc(F)cc4)CC3)cc2-c2cccc3ccccc23)CC1.
What is the InChIKey of (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OZKFWEUKEHHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN6O3/c1-41-17-19-43(20-18-41)37(46)36-25-42(24-35(36)34-8-4-6-30-5-2-3-7-33(30)34)23-32-21-40-27-45(32)22-28-13-15-44(16-14-28)38(47)48-26-29-9-11-31(39)12-10-29/h2-12,21,24-25,27-28H,13-20,22-23,26H2,1H3.
What are the key properties of (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 648.78 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22960960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).