ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate

C17H22F2N4O2 — CID 25330445

IUPACethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](C)c2nc3ccccc3n2C(F)F)CC1
InChIInChI=1S/C17H22F2N4O2/c1-3-25-17(24)22-10-8-21(9-11-22)12(2)15-20-13-6-4-5-7-14(13)23(15)16(18)19/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyATNRULSGPMKXOX-LBPRGKRZSA-N
MW352.39 g/mol
LogP3.27
Rot. Bonds4

About ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate

ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate (PubChem CID 25330445) has the molecular formula C17H22F2N4O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
PubChem CID25330445
Molecular FormulaC17H22F2N4O2
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nameethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](C)c2nc3ccccc3n2C(F)F)CC1
InChIInChI=1S/C17H22F2N4O2/c1-3-25-17(24)22-10-8-21(9-11-22)12(2)15-20-13-6-4-5-7-14(13)23(15)16(18)19/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1
InChIKeyATNRULSGPMKXOX-LBPRGKRZSA-N
XLogP3.27
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-adamantyl-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]methanone
CID 55499484
2-[4-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazin-1-yl]phenol
CID 46555831
N-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-4-yl]-2-methylpropanamide
CID 55739430
1-(difluoromethyl)-2-[1-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzimidazole
CID 17428540
1-(difluoromethyl)-2-[1-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]ethyl]benzimidazole
CID 43053520
1-(difluoromethyl)-2-[1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzimidazole
CID 42926494
2-[1-[4-(azetidin-1-yl)piperidin-1-yl]ethyl]-1-(difluoromethyl)benzimidazole
CID 154766136
3-[1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperidin-3-yl]propanoic acid
CID 122101015
1-[1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]-3,3-dimethylpiperidin-4-amine
CID 120775778
(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethanol
CID 7042738
1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl benzoate
CID 18155834
(2R)-2-[1-(difluoromethyl)benzimidazol-2-yl]propan-1-amine
CID 41088280

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate (CID 25330445) is ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](C)c2nc3ccccc3n2C(F)F)CC1.
What is the InChIKey of ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate?
The InChIKey is ATNRULSGPMKXOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22F2N4O2/c1-3-25-17(24)22-10-8-21(9-11-22)12(2)15-20-13-6-4-5-7-14(13)23(15)16(18)19/h4-7,12,16H,3,8-11H2,1-2H3/t12-/m0/s1.
What are the key properties of ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate?
ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S)-1-[1-(difluoromethyl)benzimidazol-2-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 25330445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).