(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide

C21H21FN2O — CID 92709223

IUPAC(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(C)c(NC(=O)C[C@@H](c2ccc(F)cc2)n2cccc2)c1
InChIInChI=1S/C21H21FN2O/c1-15-5-6-16(2)19(13-15)23-21(25)14-20(24-11-3-4-12-24)17-7-9-18(22)10-8-17/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQIFBEJQRKDFUFY-FQEVSTJZSA-N
MW336.41 g/mol
LogP4.86
Rot. Bonds5

About (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide

(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide (PubChem CID 92709223) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
PubChem CID92709223
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(C)c(NC(=O)C[C@@H](c2ccc(F)cc2)n2cccc2)c1
InChIInChI=1S/C21H21FN2O/c1-15-5-6-16(2)19(13-15)23-21(25)14-20(24-11-3-4-12-24)17-7-9-18(22)10-8-17/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyQIFBEJQRKDFUFY-FQEVSTJZSA-N
XLogP4.86
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluorophenyl)-N-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342666
(3R)-N-(4-fluoro-2-methylphenyl)-3-(4-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709163
(3S)-N-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92710109
(3R)-3-(3-fluorophenyl)-N-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709390
(3S)-N-(3-acetylphenyl)-3-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709311
N-(2-methoxyphenyl)-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46343061
(3R)-N-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709759
(3R)-N-(5-chloro-2-methylphenyl)-3-(3-methoxyphenyl)-3-pyrrol-1-ylpropanamide
CID 92709525
N-(2,5-dimethylphenyl)-3-(4-fluorophenoxy)propanamide
CID 31847881
(3S)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709170
(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709707
(3S)-N-(3,4-difluorophenyl)-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92710105

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide?
The IUPAC name of (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide (CID 92709223) is (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide?
The canonical SMILES for (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide is Cc1ccc(C)c(NC(=O)C[C@@H](c2ccc(F)cc2)n2cccc2)c1.
What is the InChIKey of (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide?
The InChIKey is QIFBEJQRKDFUFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-15-5-6-16(2)19(13-15)23-21(25)14-20(24-11-3-4-12-24)17-7-9-18(22)10-8-17/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide?
(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide has a molecular weight of 336.41 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 92709223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).