(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

C22H22F3N3O2 — CID 118938362

IUPAC(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O2/c1-21(30,14-6-3-2-4-7-14)13-19(29)27-20-26-17-11-10-15(22(23,24)25)12-18(17)28(20)16-8-5-9-16/h2-4,6-7,10-12,16,30H,5,8-9,13H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyRCWOAWXRXBYYPH-NRFANRHFSA-N
MW417.43 g/mol
LogP5.02
Rot. Bonds5

About (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide

(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 118938362) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID118938362
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)c1ccccc1
InChIInChI=1S/C22H22F3N3O2/c1-21(30,14-6-3-2-4-7-14)13-19(29)27-20-26-17-11-10-15(22(23,24)25)12-18(17)28(20)16-8-5-9-16/h2-4,6-7,10-12,16,30H,5,8-9,13H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyRCWOAWXRXBYYPH-NRFANRHFSA-N
XLogP5.02
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 118938362) is (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1CCC1)c1ccccc1.
What is the InChIKey of (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is RCWOAWXRXBYYPH-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-21(30,14-6-3-2-4-7-14)13-19(29)27-20-26-17-11-10-15(22(23,24)25)12-18(17)28(20)16-8-5-9-16/h2-4,6-7,10-12,16,30H,5,8-9,13H2,1H3,(H,26,27,29)/t21-/m0/s1.
What are the key properties of (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 417.43 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-cyclobutyl-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 118938362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).