N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C24H23F3N4O2 — CID 72703789

IUPACN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C24H23F3N4O2/c1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33)
InChIKeyCXICEXOWGOQDAE-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.97
Rot. Bonds4

About N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 72703789) has the molecular formula C24H23F3N4O2 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID72703789
Molecular FormulaC24H23F3N4O2
Molecular Weight456.47 g/mol
Exact Mass456.18
IUPAC NameN-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESC=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1
InChIInChI=1S/C24H23F3N4O2/c1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33)
InChIKeyCXICEXOWGOQDAE-UHFFFAOYSA-N
XLogP4.97
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-[1-[(3R)-1-[(2E)-4-(Dimethylamino)-1-oxo-2-buten-1-yl]hexahydro-1H-azepin-3-yl]-7-methyl-1H-benzimidazol-2-yl]-2-methyl-4-pyridinecarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 72703789) is N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is C=CC(=O)N1CCCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)C1.
What is the InChIKey of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is CXICEXOWGOQDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O2/c1-3-21(32)30-11-5-8-18(14-30)31-20-10-9-15(2)12-19(20)28-23(31)29-22(33)16-6-4-7-17(13-16)24(25,26)27/h3-4,6-7,9-10,12-13,18H,1,5,8,11,14H2,2H3,(H,28,29,33).
What are the key properties of N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 456.47 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 72703789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).