(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide

C21H17F4N3O2 — CID 122640079

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESCc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIInChI=1S/C21H17F4N3O2/c1-12-10-28(18-6-4-14(22)7-16(12)18)11-20(2,30)19(29)27-15-5-3-13(9-26)17(8-15)21(23,24)25/h3-8,10,30H,11H2,1-2H3,(H,27,29)/t20-/m0/s1
InChIKeyDAXZYVGQYZDTFR-FQEVSTJZSA-N
MW419.38 g/mol
LogP4.37
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640079) has the molecular formula C21H17F4N3O2 and a molecular weight of 419.38 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640079
Molecular FormulaC21H17F4N3O2
Molecular Weight419.38 g/mol
Exact Mass419.13
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESCc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12
InChIInChI=1S/C21H17F4N3O2/c1-12-10-28(18-6-4-14(22)7-16(12)18)11-20(2,30)19(29)27-15-5-3-13(9-26)17(8-15)21(23,24)25/h3-8,10,30H,11H2,1-2H3,(H,27,29)/t20-/m0/s1
InChIKeyDAXZYVGQYZDTFR-FQEVSTJZSA-N
XLogP4.37
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-{(1E)-2-cyano-3-[(4-ethylphenyl)amino]-3-oxoprop-1-en-1-yl}-1H-indol-1-yl)acetic acid
CID 1135955
(2S)-N-(3-chloro-4-cyanophenyl)-3-(6-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640053
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-indol-1-yl-2-methylpropanamide
CID 122640063
(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-3-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640065
(2S)-N-(3-chloro-4-cyanophenyl)-3-(3-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640071
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoro-5-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640074
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640078
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(6-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640083
(2S)-N-(3-chloro-4-cyanophenyl)-3-(4-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640094
(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoroindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640101
(2S)-N-(3-chloro-4-cyanophenyl)-3-(5-fluoro-6-phenylindol-1-yl)-2-hydroxy-2-methylpropanamide
CID 122640109
(2S)-3-(5-bromoindol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 122640117

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640079) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide is Cc1cn(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)c2ccc(F)cc12.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is DAXZYVGQYZDTFR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H17F4N3O2/c1-12-10-28(18-6-4-14(22)7-16(12)18)11-20(2,30)19(29)27-15-5-3-13(9-26)17(8-15)21(23,24)25/h3-8,10,30H,11H2,1-2H3,(H,27,29)/t20-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 419.38 g/mol, XLogP of 4.37, 4 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-(trifluoromethyl)phenyl]-3-(5-fluoro-3-methylindol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).