2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate

C20H33FN4O3 — CID 24883204

IUPAC2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCCF)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C20H33FN4O3/c21-9-14-28-20(27)24-12-5-15(6-13-24)23-10-7-16(8-11-23)25-18-4-2-1-3-17(18)22-19(25)26/h15-18H,1-14H2,(H,22,26)/t17-,18-/m0/s1
InChIKeyXGGBTENKEWPYIR-ROUUACIJSA-N
MW396.51 g/mol
LogP2.36
Rot. Bonds4

About 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate

2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 24883204) has the molecular formula C20H33FN4O3 and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
PubChem CID24883204
Molecular FormulaC20H33FN4O3
Molecular Weight396.51 g/mol
Exact Mass396.25
IUPAC Name2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate
SMILESO=C(OCCF)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C20H33FN4O3/c21-9-14-28-20(27)24-12-5-15(6-13-24)23-10-7-16(8-11-23)25-18-4-2-1-3-17(18)22-19(25)26/h15-18H,1-14H2,(H,22,26)/t17-,18-/m0/s1
InChIKeyXGGBTENKEWPYIR-ROUUACIJSA-N
XLogP2.36
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate (CID 24883204) is 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is O=C(OCCF)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is XGGBTENKEWPYIR-ROUUACIJSA-N. The full InChI is InChI=1S/C20H33FN4O3/c21-9-14-28-20(27)24-12-5-15(6-13-24)23-10-7-16(8-11-23)25-18-4-2-1-3-17(18)22-19(25)26/h15-18H,1-14H2,(H,22,26)/t17-,18-/m0/s1.
What are the key properties of 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate?
2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 396.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoroethyl 4-[4-[(3aS,7aS)-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-1-yl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24883204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).