trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide

C21H21F3N4O2 — CID 146275053

About trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide (PubChem CID 146275053) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide
• PubChem CID: 146275053
• Molecular Formula: C21H21F3N4O2
• Molecular Weight: 418.42 g/mol
• Exact Mass: 418.16
• IUPAC Name: trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide
• SMILES: CC(NC(=O)[C@@H]1C[C@H]1c1nc2ccccc2n1C)c1ccc(OCC(F)(F)F)nc1
• InChI: InChI=1S/C21H21F3N4O2/c1-12(13-7-8-18(25-10-13)30-11-21(22,23)24)26-20(29)15-9-14(15)19-27-16-5-3-4-6-17(16)28(19)2/h3-8,10,12,14-15H,9,11H2,1-2H3,(H,26,29)/t12?,14-,15-/m1/s1
• InChIKey: PQFMWLQMMIHUCA-JENMUQSASA-N
• XLogP: 3.89
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.42
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide (CID 146275053) is trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide is CC(NC(=O)[C@@H]1C[C@H]1c1nc2ccccc2n1C)c1ccc(OCC(F)(F)F)nc1.

What is the InChIKey of trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide?

The InChIKey is PQFMWLQMMIHUCA-JENMUQSASA-N. The full InChI is InChI=1S/C21H21F3N4O2/c1-12(13-7-8-18(25-10-13)30-11-21(22,23)24)26-20(29)15-9-14(15)19-27-16-5-3-4-6-17(16)28(19)2/h3-8,10,12,14-15H,9,11H2,1-2H3,(H,26,29)/t12?,14-,15-/m1/s1.

What are the key properties of trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide?

trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-2-(1-methylbenzimidazol-2-yl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 146275053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).