2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C18H19F5N6O — CID 154635577

IUPAC2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2c(C#N)cc(F)cc21
InChIInChI=1S/C18H19F5N6O/c1-27(9-18(21,22)23)15(30)8-29-14-5-11(19)4-10(6-24)16(14)26-17(29)28-3-2-12(20)13(25)7-28/h4-5,12-13H,2-3,7-9,25H2,1H3/t12-,13-/m1/s1
InChIKeyGECFJDQNAAJWOT-CHWSQXEVSA-N
MW430.38 g/mol
LogP1.94
Rot. Bonds4

About 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 154635577) has the molecular formula C18H19F5N6O and a molecular weight of 430.38 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID154635577
Molecular FormulaC18H19F5N6O
Molecular Weight430.38 g/mol
Exact Mass430.15
IUPAC Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCN(CC(F)(F)F)C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2c(C#N)cc(F)cc21
InChIInChI=1S/C18H19F5N6O/c1-27(9-18(21,22)23)15(30)8-29-14-5-11(19)4-10(6-24)16(14)26-17(29)28-3-2-12(20)13(25)7-28/h4-5,12-13H,2-3,7-9,25H2,1H3/t12-,13-/m1/s1
InChIKeyGECFJDQNAAJWOT-CHWSQXEVSA-N
XLogP1.94
TPSA91.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 154635577) is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CN(CC(F)(F)F)C(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2c(C#N)cc(F)cc21.
What is the InChIKey of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is GECFJDQNAAJWOT-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H19F5N6O/c1-27(9-18(21,22)23)15(30)8-29-14-5-11(19)4-10(6-24)16(14)26-17(29)28-3-2-12(20)13(25)7-28/h4-5,12-13H,2-3,7-9,25H2,1H3/t12-,13-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 430.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-4-cyano-6-fluorobenzimidazol-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 154635577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).