N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide

C27H30FN3O3 — CID 4638411

IUPACN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C27H30FN3O3/c1-2-3-13-31(19-23-10-7-16-34-23)25-12-11-22(18-24(25)27(33)30-14-4-5-15-30)29-26(32)20-8-6-9-21(28)17-20/h6-12,16-18H,2-5,13-15,19H2,1H3,(H,29,32)
InChIKeyLTLMWFDHJLEYEU-UHFFFAOYSA-N
MW463.55 g/mol
LogP5.71
Rot. Bonds9

About N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide

N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide (PubChem CID 4638411) has the molecular formula C27H30FN3O3 and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide
PubChem CID4638411
Molecular FormulaC27H30FN3O3
Molecular Weight463.55 g/mol
Exact Mass463.23
IUPAC NameN-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide
SMILESCCCCN(Cc1ccco1)c1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)N1CCCC1
InChIInChI=1S/C27H30FN3O3/c1-2-3-13-31(19-23-10-7-16-34-23)25-12-11-22(18-24(25)27(33)30-14-4-5-15-30)29-26(32)20-8-6-9-21(28)17-20/h6-12,16-18H,2-5,13-15,19H2,1H3,(H,29,32)
InChIKeyLTLMWFDHJLEYEU-UHFFFAOYSA-N
XLogP5.71
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.55
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42781928
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-4-pentylbenzamide
CID 42665495
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 7212901
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]octanamide
CID 42781947
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 42781945
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(piperidine-1-carbonyl)phenyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 3438761
1-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-(2,4-dichlorophenyl)urea
CID 4652215
2-[butyl(furan-2-ylmethyl)amino]-5-[(2-fluorobenzoyl)amino]-N-propylbenzamide
CID 3296802
2-[butyl(furan-2-ylmethyl)amino]-5-(dimethylcarbamoylamino)-N-propylbenzamide
CID 5028922
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(propylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 4692897
2-[butyl(furan-2-ylmethyl)amino]-5-(octanoylamino)-N-propylbenzamide
CID 42665499
3-fluoro-N-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42671914

Frequently Asked Questions

What is the IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide?
The IUPAC name of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide (CID 4638411) is N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide is CCCCN(Cc1ccco1)c1ccc(NC(=O)c2cccc(F)c2)cc1C(=O)N1CCCC1.
What is the InChIKey of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide?
The InChIKey is LTLMWFDHJLEYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3/c1-2-3-13-31(19-23-10-7-16-34-23)25-12-11-22(18-24(25)27(33)30-14-4-5-15-30)29-26(32)20-8-6-9-21(28)17-20/h6-12,16-18H,2-5,13-15,19H2,1H3,(H,29,32).
What are the key properties of N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide?
N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide has a molecular weight of 463.55 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[butyl(furan-2-ylmethyl)amino]-3-(pyrrolidine-1-carbonyl)phenyl]-3-fluorobenzamide is sourced from PubChem (CID 4638411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).