(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide

C25H29FN2O — CID 7351370

IUPAC(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
SMILESCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C25H29FN2O/c1-3-15-28(25(29)24(4-2)21-11-6-5-7-12-21)19-23-14-9-16-27(23)18-20-10-8-13-22(26)17-20/h5-14,16-17,24H,3-4,15,18-19H2,1-2H3/t24-/m0/s1
InChIKeyGWWWCDMKVKSICM-DEOSSOPVSA-N
MW392.52 g/mol
LogP5.61
Rot. Bonds9

About (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide

(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide (PubChem CID 7351370) has the molecular formula C25H29FN2O and a molecular weight of 392.52 g/mol. Its IUPAC name is (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
PubChem CID7351370
Molecular FormulaC25H29FN2O
Molecular Weight392.52 g/mol
Exact Mass392.23
IUPAC Name(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide
SMILESCCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)c1ccccc1
InChIInChI=1S/C25H29FN2O/c1-3-15-28(25(29)24(4-2)21-11-6-5-7-12-21)19-23-14-9-16-27(23)18-20-10-8-13-22(26)17-20/h5-14,16-17,24H,3-4,15,18-19H2,1-2H3/t24-/m0/s1
InChIKeyGWWWCDMKVKSICM-DEOSSOPVSA-N
XLogP5.61
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenylbutanamide
CID 7260978
N-[(1-benzylpyrrol-2-yl)methyl]-2-phenyl-N-propylbutanamide
CID 4545612
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2,2-diphenylacetamide
CID 3442651
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylacetamide
CID 42764320
N-[2-[butan-2-yl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-propylbutanamide
CID 42664513
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-propylhexanamide
CID 4243560
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methyl-N-propylbenzamide
CID 5010882
N-benzyl-2-chloro-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]propanamide
CID 3322916
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-pentyl-2-phenylacetamide
CID 42764328
N-butyl-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutanamide
CID 3560933
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]-2,2-diphenyl-N-prop-2-enylacetamide
CID 3428555

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide?
The IUPAC name of (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide (CID 7351370) is (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide.
What is the SMILES notation for (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide?
The canonical SMILES for (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide is CCCN(Cc1cccn1Cc1cccc(F)c1)C(=O)[C@@H](CC)c1ccccc1.
What is the InChIKey of (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide?
The InChIKey is GWWWCDMKVKSICM-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29FN2O/c1-3-15-28(25(29)24(4-2)21-11-6-5-7-12-21)19-23-14-9-16-27(23)18-20-10-8-13-22(26)17-20/h5-14,16-17,24H,3-4,15,18-19H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide?
(2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide has a molecular weight of 392.52 g/mol, XLogP of 5.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-2-phenyl-N-propylbutanamide is sourced from PubChem (CID 7351370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).