benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate

C29H27FN4O3 — CID 53258907

IUPACbenzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyBDEOJLSYWNFDBQ-UHFFFAOYSA-N
MW498.56 g/mol
LogP5.21
Rot. Bonds7

About benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate

benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate (PubChem CID 53258907) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Namebenzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
PubChem CID53258907
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Namebenzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate
SMILESCc1cc(C(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(F)cc1
InChIInChI=1S/C29H27FN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36)
InChIKeyBDEOJLSYWNFDBQ-UHFFFAOYSA-N
XLogP5.21
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.56
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(3-{[3-(ethoxycarbonyl)phenyl]amino}-3-oxopropyl)-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 4994807
Ethyl 1-{3-[(3-fluorophenyl)carbamoyl]phenyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 3629240
Ethyl 1-{[(2-fluorophenyl)carbamoyl]methyl}-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 16010358
Ethyl 2-methyl-5-(4-methylphenyl)-1-(2-{[2-(4-methylphenyl)ethyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 16010388
Ethyl 1-[2-(benzylcarbamoyl)ethyl]-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 16010394
Ethyl 1-[2-(cyclohexylcarbamoyl)ethyl]-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16034373
Ethyl 5-(4-fluorophenyl)-2-methyl-1-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 16034404
Ethyl 5-(4-fluorophenyl)-2-methyl-1-{2-[(4-methylcyclohexyl)carbamoyl]ethyl}-1H-pyrrole-3-carboxylate
CID 16034421
ethyl 1-{3-[(1-benzylpiperidin-4-yl)amino]-3-oxopropyl}-5-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carboxylate
CID 16194209
Ethyl 2-methyl-5-(4-methylphenyl)-1-(2-{[3-(trifluoromethyl)phenyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 45488320
Methyl 1-benzyl-3-[(3,4-difluorophenyl)methylcarbamoyl]-2-propan-2-ylindole-6-carboxylate
CID 25060001
Ethyl1-Benzyl-3-(3,4-difluorobenzylcarbamoyl)-2-isopropyl-1H-indole-6-carboxylate
CID 25060002

Frequently Asked Questions

What is the IUPAC name of benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The IUPAC name of benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate (CID 53258907) is benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate.
What is the SMILES notation for benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The canonical SMILES for benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate is Cc1cc(C(=O)NCc2ccc(/C(N)=N/C(=O)OCc3ccccc3)cc2)c(C)n1-c1ccc(F)cc1.
What is the InChIKey of benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
The InChIKey is BDEOJLSYWNFDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-19-16-26(20(2)34(19)25-14-12-24(30)13-15-25)28(35)32-17-21-8-10-23(11-9-21)27(31)33-29(36)37-18-22-6-4-3-5-7-22/h3-16H,17-18H2,1-2H3,(H,32,35)(H2,31,33,36).
What are the key properties of benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate?
benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate has a molecular weight of 498.56 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (NZ)-N-[amino-[4-[[[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]methyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 53258907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).