2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

C14H10F3N5O — CID 45256305

IUPAC2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(=C1Nc2ccccc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)9-5-6-19-12(22-9)10(11(18)23)13-20-7-3-1-2-4-8(7)21-13/h1-6,20-21H,(H2,18,23)
InChIKeyHTWZJHHAVPTTRB-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.19
Rot. Bonds2

About 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide

2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (PubChem CID 45256305) has the molecular formula C14H10F3N5O and a molecular weight of 321.26 g/mol. Its IUPAC name is 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
PubChem CID45256305
Molecular FormulaC14H10F3N5O
Molecular Weight321.26 g/mol
Exact Mass321.08
IUPAC Name2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide
SMILESNC(=O)C(=C1Nc2ccccc2N1)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H10F3N5O/c15-14(16,17)9-5-6-19-12(22-9)10(11(18)23)13-20-7-3-1-2-4-8(7)21-13/h1-6,20-21H,(H2,18,23)
InChIKeyHTWZJHHAVPTTRB-UHFFFAOYSA-N
XLogP2.19
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The IUPAC name of 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide (CID 45256305) is 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is NC(=O)C(=C1Nc2ccccc2N1)c1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
The InChIKey is HTWZJHHAVPTTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O/c15-14(16,17)9-5-6-19-12(22-9)10(11(18)23)13-20-7-3-1-2-4-8(7)21-13/h1-6,20-21H,(H2,18,23).
What are the key properties of 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide?
2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide has a molecular weight of 321.26 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydrobenzimidazol-2-ylidene)-2-[4-(trifluoromethyl)pyrimidin-2-yl]acetamide is sourced from PubChem (CID 45256305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).