N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide

C25H31F3N4O3S — CID 173027647

About N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide

N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide (PubChem CID 173027647) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide.

Molecular Properties

• Compound Name: N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide
• PubChem CID: 173027647
• Molecular Formula: C25H31F3N4O3S
• Molecular Weight: 524.61 g/mol
• Exact Mass: 524.21
• IUPAC Name: N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide
• SMILES: CCC(CC)CCN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21
• InChI: InChI=1S/C25H31F3N4O3S/c1-5-18(6-2)12-14-31(4)24(33)32-21-10-8-7-9-19(21)30-23(32)36(34)15-20-17(3)22(11-13-29-20)35-16-25(26,27)28/h7-11,13,18H,5-6,12,14-16H2,1-4H3/t36-/m1/s1
• InChIKey: HMSPZFVONIWLBC-PSXMRANNSA-N
• XLogP: 5.71
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide?

The IUPAC name of N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide (CID 173027647) is N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide.

What is the SMILES notation for N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide?

The canonical SMILES for N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide is CCC(CC)CCN(C)C(=O)n1c([S@](=O)Cc2nccc(OCC(F)(F)F)c2C)nc2ccccc21.

What is the InChIKey of N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide?

The InChIKey is HMSPZFVONIWLBC-PSXMRANNSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c1-5-18(6-2)12-14-31(4)24(33)32-21-10-8-7-9-19(21)30-23(32)36(34)15-20-17(3)22(11-13-29-20)35-16-25(26,27)28/h7-11,13,18H,5-6,12,14-16H2,1-4H3/t36-/m1/s1.

What are the key properties of N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide?

N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide has a molecular weight of 524.61 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-ethylpentyl)-N-methyl-2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carboxamide is sourced from PubChem (CID 173027647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).