(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one

C20H19F3N4O2 — CID 86281873

IUPAC(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1cc(N2C(=O)CC[C@H]2C(F)(F)F)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C20H19F3N4O2/c1-9-17(10(2)29-26-9)12-7-13-18(25-19(24-13)11-3-4-11)14(8-12)27-15(20(21,22)23)5-6-16(27)28/h7-8,11,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyVURDNJDPPHUIJG-HNNXBMFYSA-N
MW404.39 g/mol
LogP4.77
Rot. Bonds3

About (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one

(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one (PubChem CID 86281873) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one
PubChem CID86281873
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one
SMILESCc1noc(C)c1-c1cc(N2C(=O)CC[C@H]2C(F)(F)F)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C20H19F3N4O2/c1-9-17(10(2)29-26-9)12-7-13-18(25-19(24-13)11-3-4-11)14(8-12)27-15(20(21,22)23)5-6-16(27)28/h7-8,11,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeyVURDNJDPPHUIJG-HNNXBMFYSA-N
XLogP4.77
TPSA75.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one?
The IUPAC name of (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one (CID 86281873) is (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one?
The canonical SMILES for (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one is Cc1noc(C)c1-c1cc(N2C(=O)CC[C@H]2C(F)(F)F)c2nc(C3CC3)[nH]c2c1.
What is the InChIKey of (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one?
The InChIKey is VURDNJDPPHUIJG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-9-17(10(2)29-26-9)12-7-13-18(25-19(24-13)11-3-4-11)14(8-12)27-15(20(21,22)23)5-6-16(27)28/h7-8,11,15H,3-6H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one?
(5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one has a molecular weight of 404.39 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-5-(trifluoromethyl)pyrrolidin-2-one is sourced from PubChem (CID 86281873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).