(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide

C26H31FN2O — CID 7260978

IUPAC(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C26H31FN2O/c1-3-5-16-29(26(30)25(4-2)22-12-7-6-8-13-22)20-24-15-10-17-28(24)19-21-11-9-14-23(27)18-21/h6-15,17-18,25H,3-5,16,19-20H2,1-2H3/t25-/m1/s1
InChIKeyWJBZIFVRPWVTBI-RUZDIDTESA-N
MW406.55 g/mol
LogP6.00
Rot. Bonds10

About (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide

(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide (PubChem CID 7260978) has the molecular formula C26H31FN2O and a molecular weight of 406.55 g/mol. Its IUPAC name is (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
PubChem CID7260978
Molecular FormulaC26H31FN2O
Molecular Weight406.55 g/mol
Exact Mass406.24
IUPAC Name(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
SMILESCCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@H](CC)c1ccccc1
InChIInChI=1S/C26H31FN2O/c1-3-5-16-29(26(30)25(4-2)22-12-7-6-8-13-22)20-24-15-10-17-28(24)19-21-11-9-14-23(27)18-21/h6-15,17-18,25H,3-5,16,19-20H2,1-2H3/t25-/m1/s1
InChIKeyWJBZIFVRPWVTBI-RUZDIDTESA-N
XLogP6.00
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
CID 7351370
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
N-[(1-benzylpyrrol-2-yl)methyl]-2-phenyl-N-propylbutanamide
CID 4545612
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-[2-[butyl-[[1-[(3-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-phenylbutanamide
CID 3684335
N-ethyl-N-[2-oxo-2-[pentyl-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]amino]ethyl]-2-phenylbutanamide
CID 3309617
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-3-phenylpropanamide
CID 5145929
(2R)-2-ethyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 7330712
4-fluoro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentylbenzamide
CID 3618198
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-methoxybenzamide
CID 4561093
1-butyl-3-(2-ethylphenyl)-1-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]urea
CID 4210301

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide (CID 7260978) is (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide is CCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@H](CC)c1ccccc1.
What is the InChIKey of (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide?
The InChIKey is WJBZIFVRPWVTBI-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31FN2O/c1-3-5-16-29(26(30)25(4-2)22-12-7-6-8-13-22)20-24-15-10-17-28(24)19-21-11-9-14-23(27)18-21/h6-15,17-18,25H,3-5,16,19-20H2,1-2H3/t25-/m1/s1.
What are the key properties of (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide?
(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide has a molecular weight of 406.55 g/mol, XLogP of 6.00, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide is sourced from PubChem (CID 7260978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).