1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate

C23H27F2N3O3 — CID 55485926

IUPAC1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H27F2N3O3/c1-13(20-27-17-4-2-3-5-18(17)28(20)22(24)25)31-19(29)12-26-21(30)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,13-16,22H,6-12H2,1H3,(H,26,30)
InChIKeyBTVMBBYCOQRIML-UHFFFAOYSA-N
MW431.48 g/mol
LogP4.37
Rot. Bonds6

About 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate

1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate (PubChem CID 55485926) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate.

Molecular Properties

Compound Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate
PubChem CID55485926
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate
SMILESCC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H27F2N3O3/c1-13(20-27-17-4-2-3-5-18(17)28(20)22(24)25)31-19(29)12-26-21(30)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,13-16,22H,6-12H2,1H3,(H,26,30)
InChIKeyBTVMBBYCOQRIML-UHFFFAOYSA-N
XLogP4.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate?
The IUPAC name of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate (CID 55485926) is 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate.
What is the SMILES notation for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate?
The canonical SMILES for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate is CC(OC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)c1nc2ccccc2n1C(F)F.
What is the InChIKey of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate?
The InChIKey is BTVMBBYCOQRIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-13(20-27-17-4-2-3-5-18(17)28(20)22(24)25)31-19(29)12-26-21(30)23-9-14-6-15(10-23)8-16(7-14)11-23/h2-5,13-16,22H,6-12H2,1H3,(H,26,30).
What are the key properties of 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate?
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate has a molecular weight of 431.48 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl 2-(adamantane-1-carbonylamino)acetate is sourced from PubChem (CID 55485926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).