2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone

C18H21F4N5O — CID 154635585

IUPAC2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
SMILESN[C@@H]1CN(c2nc3cc(C(F)(F)F)ccc3n2CC(=O)N2CCC2)CC[C@@H]1F
InChIInChI=1S/C18H21F4N5O/c19-12-4-7-26(9-13(12)23)17-24-14-8-11(18(20,21)22)2-3-15(14)27(17)10-16(28)25-5-1-6-25/h2-3,8,12-13H,1,4-7,9-10,23H2/t12-,13+/m0/s1
InChIKeyAYVSNTAQEQVCDR-QWHCGFSZSA-N
MW399.39 g/mol
LogP2.16
Rot. Bonds3

About 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone

2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone (PubChem CID 154635585) has the molecular formula C18H21F4N5O and a molecular weight of 399.39 g/mol. Its IUPAC name is 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
PubChem CID154635585
Molecular FormulaC18H21F4N5O
Molecular Weight399.39 g/mol
Exact Mass399.17
IUPAC Name2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone
SMILESN[C@@H]1CN(c2nc3cc(C(F)(F)F)ccc3n2CC(=O)N2CCC2)CC[C@@H]1F
InChIInChI=1S/C18H21F4N5O/c19-12-4-7-26(9-13(12)23)17-24-14-8-11(18(20,21)22)2-3-15(14)27(17)10-16(28)25-5-1-6-25/h2-3,8,12-13H,1,4-7,9-10,23H2/t12-,13+/m0/s1
InChIKeyAYVSNTAQEQVCDR-QWHCGFSZSA-N
XLogP2.16
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone?
The IUPAC name of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone (CID 154635585) is 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone is N[C@@H]1CN(c2nc3cc(C(F)(F)F)ccc3n2CC(=O)N2CCC2)CC[C@@H]1F.
What is the InChIKey of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone?
The InChIKey is AYVSNTAQEQVCDR-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H21F4N5O/c19-12-4-7-26(9-13(12)23)17-24-14-8-11(18(20,21)22)2-3-15(14)27(17)10-16(28)25-5-1-6-25/h2-3,8,12-13H,1,4-7,9-10,23H2/t12-,13+/m0/s1.
What are the key properties of 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone?
2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone has a molecular weight of 399.39 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R,4S)-3-amino-4-fluoropiperidin-1-yl]-5-(trifluoromethyl)benzimidazol-1-yl]-1-(azetidin-1-yl)ethanone is sourced from PubChem (CID 154635585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).