2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide

C17H22F3N5O — CID 154635520

IUPAC2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H22F3N5O/c1-9(2)22-16(26)8-25-15-6-12(20)11(19)5-14(15)23-17(25)24-4-3-10(18)13(21)7-24/h5-6,9-10,13H,3-4,7-8,21H2,1-2H3,(H,22,26)/t10-,13-/m1/s1
InChIKeyYYKNUYNOZSWKKC-ZWNOBZJWSA-N
MW369.39 g/mol
LogP1.71
Rot. Bonds4

About 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide

2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide (PubChem CID 154635520) has the molecular formula C17H22F3N5O and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
PubChem CID154635520
Molecular FormulaC17H22F3N5O
Molecular Weight369.39 g/mol
Exact Mass369.18
IUPAC Name2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21
InChIInChI=1S/C17H22F3N5O/c1-9(2)22-16(26)8-25-15-6-12(20)11(19)5-14(15)23-17(25)24-4-3-10(18)13(21)7-24/h5-6,9-10,13H,3-4,7-8,21H2,1-2H3,(H,22,26)/t10-,13-/m1/s1
InChIKeyYYKNUYNOZSWKKC-ZWNOBZJWSA-N
XLogP1.71
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide?
The IUPAC name of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide (CID 154635520) is 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c(N2CC[C@@H](F)[C@H](N)C2)nc2cc(F)c(F)cc21.
What is the InChIKey of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide?
The InChIKey is YYKNUYNOZSWKKC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H22F3N5O/c1-9(2)22-16(26)8-25-15-6-12(20)11(19)5-14(15)23-17(25)24-4-3-10(18)13(21)7-24/h5-6,9-10,13H,3-4,7-8,21H2,1-2H3,(H,22,26)/t10-,13-/m1/s1.
What are the key properties of 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide?
2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide has a molecular weight of 369.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5,6-difluorobenzimidazol-1-yl]-N-propan-2-ylacetamide is sourced from PubChem (CID 154635520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).