N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide

C33H37FN4O4 — CID 3883280

IUPACN-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)o1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O4/c1-3-17-38(32(39)25-11-13-26(34)14-12-25)23-27-8-7-18-37(27)24-28-15-16-31(42-28)33(40)36-21-19-35(20-22-36)29-9-5-6-10-30(29)41-4-2/h5-16,18H,3-4,17,19-24H2,1-2H3
InChIKeyMFMFLVWMLAPCFK-UHFFFAOYSA-N
MW572.68 g/mol
LogP5.68
Rot. Bonds11

About N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide

N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide (PubChem CID 3883280) has the molecular formula C33H37FN4O4 and a molecular weight of 572.68 g/mol. Its IUPAC name is N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide.

Molecular Properties

Compound NameN-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
PubChem CID3883280
Molecular FormulaC33H37FN4O4
Molecular Weight572.68 g/mol
Exact Mass572.28
IUPAC NameN-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)o1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C33H37FN4O4/c1-3-17-38(32(39)25-11-13-26(34)14-12-25)23-27-8-7-18-37(27)24-28-15-16-31(42-28)33(40)36-21-19-35(20-22-36)29-9-5-6-10-30(29)41-4-2/h5-16,18H,3-4,17,19-24H2,1-2H3
InChIKeyMFMFLVWMLAPCFK-UHFFFAOYSA-N
XLogP5.68
TPSA71.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[[5-(4-ethylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 42787091
N-[[1-[[5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylpropanamide
CID 42787049
ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42787138
1-[5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperidine-4-carboxamide
CID 42787098
N-[[1-[[5-(4-acetylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787156
4-methyl-N-propyl-N-[[1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42787126
N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 42787082
N-[[1-[[5-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787136
5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42787109
N-[[1-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide
CID 4557345
[4-(2-ethoxyphenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 35514584
2-chloro-N-[[1-[[5-(4-methylpiperidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-N-propylbenzamide
CID 42666160

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The IUPAC name of N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide (CID 3883280) is N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide.
What is the SMILES notation for N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The canonical SMILES for N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide is CCCN(Cc1cccn1Cc1ccc(C(=O)N2CCN(c3ccccc3OCC)CC2)o1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
The InChIKey is MFMFLVWMLAPCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN4O4/c1-3-17-38(32(39)25-11-13-26(34)14-12-25)23-27-8-7-18-37(27)24-28-15-16-31(42-28)33(40)36-21-19-35(20-22-36)29-9-5-6-10-30(29)41-4-2/h5-16,18H,3-4,17,19-24H2,1-2H3.
What are the key properties of N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide?
N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide has a molecular weight of 572.68 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-fluoro-N-propylbenzamide is sourced from PubChem (CID 3883280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).