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

C22H18F3N3O2 — CID 118938364

IUPAC(3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1=CC=C1)c1ccccc1
InChIInChI=1S/C22H18F3N3O2/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/h2-12,30H,13H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyJCCDLYNWDNHHED-NRFANRHFSA-N
MW413.40 g/mol
LogP4.70
Rot. Bonds5

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

(3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (PubChem CID 118938364) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
PubChem CID118938364
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name(3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1=CC=C1)c1ccccc1
InChIInChI=1S/C22H18F3N3O2/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/h2-12,30H,13H2,1H3,(H,26,27,29)/t21-/m0/s1
InChIKeyJCCDLYNWDNHHED-NRFANRHFSA-N
XLogP4.70
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The IUPAC name of (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide (CID 118938364) is (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The canonical SMILES for (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(C(F)(F)F)cc2n1C1=CC=C1)c1ccccc1.
What is the InChIKey of (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
The InChIKey is JCCDLYNWDNHHED-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N3O2/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/h2-12,30H,13H2,1H3,(H,26,27,29)/t21-/m0/s1.
What are the key properties of (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide?
(3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide has a molecular weight of 413.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(cyclobutadienyl)-6-(trifluoromethyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide is sourced from PubChem (CID 118938364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).