(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide

C20H16F4N4O2 — CID 161225525

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide
SMILESCC(n1cnc2c(F)cccc21)[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N4O2/c1-11(28-10-26-17-15(21)4-3-5-16(17)28)19(2,30)18(29)27-13-7-6-12(9-25)14(8-13)20(22,23)24/h3-8,10-11,30H,1-2H3,(H,27,29)/t11?,19-/m0/s1
InChIKeyYKJHAAPQXSZXAW-OWRIGNJKSA-N
MW420.37 g/mol
LogP4.02
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide (PubChem CID 161225525) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide
PubChem CID161225525
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide
SMILESCC(n1cnc2c(F)cccc21)[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H16F4N4O2/c1-11(28-10-26-17-15(21)4-3-5-16(17)28)19(2,30)18(29)27-13-7-6-12(9-25)14(8-13)20(22,23)24/h3-8,10-11,30H,1-2H3,(H,27,29)/t11?,19-/m0/s1
InChIKeyYKJHAAPQXSZXAW-OWRIGNJKSA-N
XLogP4.02
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(3,4-difluoropyrazol-1-yl)-2-methylpropanamide
CID 146513802
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[7-(trifluoromethyl)indazol-2-yl]propanamide
CID 126537651
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-[4-(trifluoromethyl)indazol-1-yl]propanamide
CID 126506111
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
2-(4-bromo-3-fluoropyrazol-1-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 146513801
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(3-fluorocarbazol-9-yl)-2-hydroxy-2-methylpropanamide
CID 122640089
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-2-hydroxy-2-methylpropanamide
CID 71046957
3-(4-chlorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 67311921
1-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]-N-methylpyrazole-4-carboxamide
CID 146513816
N-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-methyl-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 139824599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide (CID 161225525) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide is CC(n1cnc2c(F)cccc21)[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide?
The InChIKey is YKJHAAPQXSZXAW-OWRIGNJKSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c1-11(28-10-26-17-15(21)4-3-5-16(17)28)19(2,30)18(29)27-13-7-6-12(9-25)14(8-13)20(22,23)24/h3-8,10-11,30H,1-2H3,(H,27,29)/t11?,19-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide has a molecular weight of 420.37 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylbutanamide is sourced from PubChem (CID 161225525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).