(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C21H32F2N4O2 — CID 24883161

IUPAC(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C(C1CC1(F)F)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C21H32F2N4O2/c22-21(23)13-16(21)19(28)26-11-5-14(6-12-26)25-9-7-15(8-10-25)27-18-4-2-1-3-17(18)24-20(27)29/h14-18H,1-13H2,(H,24,29)/t16?,17-,18-/m0/s1
InChIKeyYUOPUHPAOHYNNR-FQECFTEESA-N
MW410.51 g/mol
LogP2.43
Rot. Bonds3

About (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 24883161) has the molecular formula C21H32F2N4O2 and a molecular weight of 410.51 g/mol. Its IUPAC name is (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID24883161
Molecular FormulaC21H32F2N4O2
Molecular Weight410.51 g/mol
Exact Mass410.25
IUPAC Name(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C(C1CC1(F)F)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1
InChIInChI=1S/C21H32F2N4O2/c22-21(23)13-16(21)19(28)26-11-5-14(6-12-26)25-9-7-15(8-10-25)27-18-4-2-1-3-17(18)24-20(27)29/h14-18H,1-13H2,(H,24,29)/t16?,17-,18-/m0/s1
InChIKeyYUOPUHPAOHYNNR-FQECFTEESA-N
XLogP2.43
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 24883161) is (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C(C1CC1(F)F)N1CCC(N2CCC(N3C(=O)N[C@H]4CCCC[C@@H]43)CC2)CC1.
What is the InChIKey of (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is YUOPUHPAOHYNNR-FQECFTEESA-N. The full InChI is InChI=1S/C21H32F2N4O2/c22-21(23)13-16(21)19(28)26-11-5-14(6-12-26)25-9-7-15(8-10-25)27-18-4-2-1-3-17(18)24-20(27)29/h14-18H,1-13H2,(H,24,29)/t16?,17-,18-/m0/s1.
What are the key properties of (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 410.51 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-[1-[1-(2,2-difluorocyclopropanecarbonyl)piperidin-4-yl]piperidin-4-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 24883161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).