(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

C37H40FN5O4 — CID 22960959

IUPAC(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1-c1cccc2ccccc12
InChIInChI=1S/C37H40FN5O4/c1-40(18-19-46-2)36(44)35-24-41(23-34(35)33-9-5-7-29-6-3-4-8-32(29)33)22-31-20-39-26-43(31)21-27-14-16-42(17-15-27)37(45)47-25-28-10-12-30(38)13-11-28/h3-13,20,23-24,26-27H,14-19,21-22,25H2,1-2H3
InChIKeyMMFBDGXZEKZQPN-UHFFFAOYSA-N
MW637.76 g/mol
LogP6.46
Rot. Bonds11

About (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate

(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 22960959) has the molecular formula C37H40FN5O4 and a molecular weight of 637.76 g/mol. Its IUPAC name is (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID22960959
Molecular FormulaC37H40FN5O4
Molecular Weight637.76 g/mol
Exact Mass637.31
IUPAC Name(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCOCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1-c1cccc2ccccc12
InChIInChI=1S/C37H40FN5O4/c1-40(18-19-46-2)36(44)35-24-41(23-34(35)33-9-5-7-29-6-3-4-8-32(29)33)22-31-20-39-26-43(31)21-27-14-16-42(17-15-27)37(45)47-25-28-10-12-30(38)13-11-28/h3-13,20,23-24,26-27H,14-19,21-22,25H2,1-2H3
InChIKeyMMFBDGXZEKZQPN-UHFFFAOYSA-N
XLogP6.46
TPSA81.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

LB-42908
CID 91623355
methyl Z-4-[[2-butyl-5-[[1-butyl-3-(2-naphthalenylmethyl)-2,5-dioxo-4-imidazolidinylidene]methyl]-1H-imidazol-1-yl]methyl]benzoate
CID 11757908
[1-(3-Methyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 17900521
[1-(3-Benzyl-3H-imidazol-4-ylmethyl)-4-naphthalen-1-yl-1H-pyrrol-3-yl]-morpholin-4-yl-methanone
CID 44334509
Phenylmethyl 4-[(6-fluoro-2,3,4,5-tetrahydro-5-methyl-1-oxo-1H-pyrido [4,3-b]indol-2-yl)methyl]-5-methyl-1H-imidazole-1-carboxylate
CID 15712526
[1-[[3-[(2-Fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 18410183
[1-[[3-(1-Fluoro-2-phenylethyl)imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 18410198
1-[[3-[2-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410202
1-[[3-[(4-fluorophenyl)methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410210
[1-[[3-[(4-Fluorophenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 18410222
1-[[3-[2-(2-fluorophenyl)ethyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)-N-methyl-4-naphthalen-1-ylpyrrole-3-carboxamide
CID 18410225
[1-[[3-[2-(2-Fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22891943

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate (CID 22960959) is (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-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-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is COCCN(C)C(=O)c1cn(Cc2cncn2CC2CCN(C(=O)OCc3ccc(F)cc3)CC2)cc1-c1cccc2ccccc12.
What is the InChIKey of (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is MMFBDGXZEKZQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN5O4/c1-40(18-19-46-2)36(44)35-24-41(23-34(35)33-9-5-7-29-6-3-4-8-32(29)33)22-31-20-39-26-43(31)21-27-14-16-42(17-15-27)37(45)47-25-28-10-12-30(38)13-11-28/h3-13,20,23-24,26-27H,14-19,21-22,25H2,1-2H3.
What are the key properties of (4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate?
(4-fluorophenyl)methyl 4-[[5-[[3-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 637.76 g/mol, XLogP of 6.46, 11 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-[2-methoxyethyl(methyl)carbamoyl]-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22960959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).