5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

C30H30F3N3O3 — CID 42787157

IUPAC5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30F3N3O3/c1-3-15-36(29(38)23-11-9-21(2)10-12-23)19-25-8-5-16-35(25)20-26-13-14-27(39-26)28(37)34-18-22-6-4-7-24(17-22)30(31,32)33/h4-14,16-17H,3,15,18-20H2,1-2H3,(H,34,37)
InChIKeyPWWDSWXWELBWLU-UHFFFAOYSA-N
MW537.58 g/mol
LogP6.44
Rot. Bonds10

About 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide

5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (PubChem CID 42787157) has the molecular formula C30H30F3N3O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
PubChem CID42787157
Molecular FormulaC30H30F3N3O3
Molecular Weight537.58 g/mol
Exact Mass537.22
IUPAC Name5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
SMILESCCCN(Cc1cccn1Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C30H30F3N3O3/c1-3-15-36(29(38)23-11-9-21(2)10-12-23)19-25-8-5-16-35(25)20-26-13-14-27(39-26)28(37)34-18-22-6-4-7-24(17-22)30(31,32)33/h4-14,16-17H,3,15,18-20H2,1-2H3,(H,34,37)
InChIKeyPWWDSWXWELBWLU-UHFFFAOYSA-N
XLogP6.44
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-[[furan-2-carbonyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 5107289
N-benzyl-5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carboxamide
CID 42787082
5-[[2-[[(4-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-pentylfuran-2-carboxamide
CID 42787109
4-methyl-N-propyl-N-[[1-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]benzamide
CID 42787126
N-[[1-[[5-(4-acetylpiperazine-1-carbonyl)furan-2-yl]methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 42787156
5-[[2-[[benzoyl(propyl)amino]methyl]pyrrol-1-yl]methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42787378
5-[[2-[[(2-fluorobenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42787222
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 5010882
ethyl 4-[5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42787138
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
N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3582787
4-chloro-N-(2-methoxyethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]benzamide
CID 3987815

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide (CID 42787157) is 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is CCCN(Cc1cccn1Cc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(C)cc1.
What is the InChIKey of 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
The InChIKey is PWWDSWXWELBWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3/c1-3-15-36(29(38)23-11-9-21(2)10-12-23)19-25-8-5-16-35(25)20-26-13-14-27(39-26)28(37)34-18-22-6-4-7-24(17-22)30(31,32)33/h4-14,16-17H,3,15,18-20H2,1-2H3,(H,34,37).
What are the key properties of 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide?
5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide has a molecular weight of 537.58 g/mol, XLogP of 6.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(4-methylbenzoyl)-propylamino]methyl]pyrrol-1-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42787157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).