(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide

C22H23FN4O2 — CID 129075727

IUPAC(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESCC(C)(C)n1c(NC(=O)C[C@@](C)(O)c2ccccc2)nc2c(F)cc(C#N)cc21
InChIInChI=1S/C22H23FN4O2/c1-21(2,3)27-17-11-14(13-24)10-16(23)19(17)26-20(27)25-18(28)12-22(4,29)15-8-6-5-7-9-15/h5-11,29H,12H2,1-4H3,(H,25,26,28)/t22-/m1/s1
InChIKeyURUPRCHLCCRJAN-JOCHJYFZSA-N
MW394.45 g/mol
LogP4.04
Rot. Bonds4

About (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide

(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide (PubChem CID 129075727) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
PubChem CID129075727
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide
SMILESCC(C)(C)n1c(NC(=O)C[C@@](C)(O)c2ccccc2)nc2c(F)cc(C#N)cc21
InChIInChI=1S/C22H23FN4O2/c1-21(2,3)27-17-11-14(13-24)10-16(23)19(17)26-20(27)25-18(28)12-22(4,29)15-8-6-5-7-9-15/h5-11,29H,12H2,1-4H3,(H,25,26,28)/t22-/m1/s1
InChIKeyURUPRCHLCCRJAN-JOCHJYFZSA-N
XLogP4.04
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide (CID 129075727) is (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide is CC(C)(C)n1c(NC(=O)C[C@@](C)(O)c2ccccc2)nc2c(F)cc(C#N)cc21.
What is the InChIKey of (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
The InChIKey is URUPRCHLCCRJAN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-21(2,3)27-17-11-14(13-24)10-16(23)19(17)26-20(27)25-18(28)12-22(4,29)15-8-6-5-7-9-15/h5-11,29H,12H2,1-4H3,(H,25,26,28)/t22-/m1/s1.
What are the key properties of (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide?
(3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide has a molecular weight of 394.45 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(1-tert-butyl-6-cyano-4-fluorobenzimidazol-2-yl)-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 129075727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).