(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide

C19H14F4N4O2 — CID 122640153

IUPAC(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cnc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N4O2/c1-18(29,9-27-10-25-15-4-2-3-14(20)16(15)27)17(28)26-12-6-5-11(8-24)13(7-12)19(21,22)23/h2-7,10,29H,9H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyNXAUZBWJPSHYBU-SFHVURJKSA-N
MW406.34 g/mol
LogP3.46
Rot. Bonds4

About (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide

(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide (PubChem CID 122640153) has the molecular formula C19H14F4N4O2 and a molecular weight of 406.34 g/mol. Its IUPAC name is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide
PubChem CID122640153
Molecular FormulaC19H14F4N4O2
Molecular Weight406.34 g/mol
Exact Mass406.11
IUPAC Name(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide
SMILESC[C@](O)(Cn1cnc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C19H14F4N4O2/c1-18(29,9-27-10-25-15-4-2-3-14(20)16(15)27)17(28)26-12-6-5-11(8-24)13(7-12)19(21,22)23/h2-7,10,29H,9H2,1H3,(H,26,28)/t18-/m0/s1
InChIKeyNXAUZBWJPSHYBU-SFHVURJKSA-N
XLogP3.46
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.34
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide (CID 122640153) is (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide is C[C@](O)(Cn1cnc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide?
The InChIKey is NXAUZBWJPSHYBU-SFHVURJKSA-N. The full InChI is InChI=1S/C19H14F4N4O2/c1-18(29,9-27-10-25-15-4-2-3-14(20)16(15)27)17(28)26-12-6-5-11(8-24)13(7-12)19(21,22)23/h2-7,10,29H,9H2,1H3,(H,26,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide?
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide has a molecular weight of 406.34 g/mol, XLogP of 3.46, 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-(7-fluorobenzimidazol-1-yl)-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 122640153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).