(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide

C22H20FN3O2 — CID 145417366

IUPAC(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESCc1cc(NC(=O)[C@@](C)(O)Cn2ccc(-c3ccc(F)cc3)c2)ccc1C#N
InChIInChI=1S/C22H20FN3O2/c1-15-11-20(8-5-17(15)12-24)25-21(27)22(2,28)14-26-10-9-18(13-26)16-3-6-19(23)7-4-16/h3-11,13,28H,14H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyRAEXMTRZYWAEKE-QFIPXVFZSA-N
MW377.42 g/mol
LogP3.86
Rot. Bonds5

About (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide

(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide (PubChem CID 145417366) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
PubChem CID145417366
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide
SMILESCc1cc(NC(=O)[C@@](C)(O)Cn2ccc(-c3ccc(F)cc3)c2)ccc1C#N
InChIInChI=1S/C22H20FN3O2/c1-15-11-20(8-5-17(15)12-24)25-21(27)22(2,28)14-26-10-9-18(13-26)16-3-6-19(23)7-4-16/h3-11,13,28H,14H2,1-2H3,(H,25,27)/t22-/m0/s1
InChIKeyRAEXMTRZYWAEKE-QFIPXVFZSA-N
XLogP3.86
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509
3-(4-acetamidopyrazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 155141342
methyl N-[1-[(2S)-3-(4-cyano-3-methylanilino)-2-hydroxy-2-methyl-3-oxopropyl]pyrazol-4-yl]carbamate
CID 155141245
(2S)-3-(benzotriazol-1-yl)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methylpropanamide;1,1,1-trifluoroethane
CID 157246089
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[5-(4-fluorophenyl)benzotriazol-1-yl]-2-hydroxy-2-methylpropanamide
CID 137358879
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-[5-(trifluoromethyl)benzotriazol-1-yl]propanamide
CID 159195291
N-(3-chloro-4-cyanophenyl)-3-(6-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640054
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 161391813
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3,5-dimethylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 135265096
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide (CID 145417366) is (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide is Cc1cc(NC(=O)[C@@](C)(O)Cn2ccc(-c3ccc(F)cc3)c2)ccc1C#N.
What is the InChIKey of (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
The InChIKey is RAEXMTRZYWAEKE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H20FN3O2/c1-15-11-20(8-5-17(15)12-24)25-21(27)22(2,28)14-26-10-9-18(13-26)16-3-6-19(23)7-4-16/h3-11,13,28H,14H2,1-2H3,(H,25,27)/t22-/m0/s1.
What are the key properties of (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide?
(2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide has a molecular weight of 377.42 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-methylphenyl)-3-[3-(4-fluorophenyl)pyrrol-1-yl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 145417366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).