(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide

C21H21ClN2O — CID 92709707

IUPAC(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(NC(=O)C[C@@H](c2ccccc2C)n2cccc2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-15-9-10-19(18(22)13-15)23-21(25)14-20(24-11-5-6-12-24)17-8-4-3-7-16(17)2/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyCNBYFUWQTODRKS-FQEVSTJZSA-N
MW352.87 g/mol
LogP5.38
Rot. Bonds5

About (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide

(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide (PubChem CID 92709707) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
PubChem CID92709707
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
SMILESCc1ccc(NC(=O)C[C@@H](c2ccccc2C)n2cccc2)c(Cl)c1
InChIInChI=1S/C21H21ClN2O/c1-15-9-10-19(18(22)13-15)23-21(25)14-20(24-11-5-6-12-24)17-8-4-3-7-16(17)2/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1
InChIKeyCNBYFUWQTODRKS-FQEVSTJZSA-N
XLogP5.38
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.87
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709708
(3R)-N-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709759
(3S)-N-(2-ethoxyphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92709743
3-(2-methylphenyl)-N-[(4-methylphenyl)methyl]-3-pyrrol-1-ylpropanamide
CID 46342926
N-(2-chloro-4-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46261845
(3S)-N-(2,5-dimethylphenyl)-3-(4-fluorophenyl)-3-pyrrol-1-ylpropanamide
CID 92709223
(3S)-N-(4-chloro-2-fluorophenyl)-3-(3-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 92710109
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229656
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
3-(4-fluorophenyl)-N-(2-methylphenyl)-3-pyrrol-1-ylpropanamide
CID 46342666
N-(2-chloro-4-methylphenyl)-2-methylbenzamide
CID 2540447
3-(2-methylphenyl)-N-[4-(1,2-oxazol-5-yl)phenyl]-3-pyrrol-1-ylpropanamide
CID 46342975

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide?
The IUPAC name of (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide (CID 92709707) is (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide.
What is the SMILES notation for (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide?
The canonical SMILES for (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide is Cc1ccc(NC(=O)C[C@@H](c2ccccc2C)n2cccc2)c(Cl)c1.
What is the InChIKey of (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide?
The InChIKey is CNBYFUWQTODRKS-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21ClN2O/c1-15-9-10-19(18(22)13-15)23-21(25)14-20(24-11-5-6-12-24)17-8-4-3-7-16(17)2/h3-13,20H,14H2,1-2H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide?
(3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide has a molecular weight of 352.87 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4-methylphenyl)-3-(2-methylphenyl)-3-pyrrol-1-ylpropanamide is sourced from PubChem (CID 92709707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).