[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

C14H21F2N5O — CID 119868015

IUPAC[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H21F2N5O/c15-14(16)21-5-4-18-12(21)10-19-6-8-20(9-7-19)13(22)11-2-1-3-17-11/h4-5,11,14,17H,1-3,6-10H2/t11-/m0/s1
InChIKeyKMDAFNGHSXKMPB-NSHDSACASA-N
MW313.35 g/mol
LogP0.67
Rot. Bonds4

About [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone

[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (PubChem CID 119868015) has the molecular formula C14H21F2N5O and a molecular weight of 313.35 g/mol. Its IUPAC name is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
PubChem CID119868015
Molecular FormulaC14H21F2N5O
Molecular Weight313.35 g/mol
Exact Mass313.17
IUPAC Name[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
SMILESO=C([C@@H]1CCCN1)N1CCN(Cc2nccn2C(F)F)CC1
InChIInChI=1S/C14H21F2N5O/c15-14(16)21-5-4-18-12(21)10-19-6-8-20(9-7-19)13(22)11-2-1-3-17-11/h4-5,11,14,17H,1-3,6-10H2/t11-/m0/s1
InChIKeyKMDAFNGHSXKMPB-NSHDSACASA-N
XLogP0.67
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The IUPAC name of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone (CID 119868015) is [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The canonical SMILES for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is O=C([C@@H]1CCCN1)N1CCN(Cc2nccn2C(F)F)CC1.
What is the InChIKey of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
The InChIKey is KMDAFNGHSXKMPB-NSHDSACASA-N. The full InChI is InChI=1S/C14H21F2N5O/c15-14(16)21-5-4-18-12(21)10-19-6-8-20(9-7-19)13(22)11-2-1-3-17-11/h4-5,11,14,17H,1-3,6-10H2/t11-/m0/s1.
What are the key properties of [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone?
[4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone has a molecular weight of 313.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-(difluoromethyl)imidazol-2-yl]methyl]piperazin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone is sourced from PubChem (CID 119868015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).