[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate

C16H23ClF3N3O2 — CID 68834948

IUPAC[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCc1nc(Cl)c(COC(=O)C(F)(F)F)n1C[C@H]1CC[C@H](N)C1
InChIInChI=1S/C16H23ClF3N3O2/c1-2-3-4-13-22-14(17)12(9-25-15(24)16(18,19)20)23(13)8-10-5-6-11(21)7-10/h10-11H,2-9,21H2,1H3/t10-,11-/m0/s1
InChIKeyKJEJEEWBKXHOPF-QWRGUYRKSA-N
MW381.83 g/mol
LogP3.61
Rot. Bonds7

About [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate

[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate (PubChem CID 68834948) has the molecular formula C16H23ClF3N3O2 and a molecular weight of 381.83 g/mol. Its IUPAC name is [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate
PubChem CID68834948
Molecular FormulaC16H23ClF3N3O2
Molecular Weight381.83 g/mol
Exact Mass381.14
IUPAC Name[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate
SMILESCCCCc1nc(Cl)c(COC(=O)C(F)(F)F)n1C[C@H]1CC[C@H](N)C1
InChIInChI=1S/C16H23ClF3N3O2/c1-2-3-4-13-22-14(17)12(9-25-15(24)16(18,19)20)23(13)8-10-5-6-11(21)7-10/h10-11H,2-9,21H2,1H3/t10-,11-/m0/s1
InChIKeyKJEJEEWBKXHOPF-QWRGUYRKSA-N
XLogP3.61
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3-aminocyclopentyl)methyl]-2-butyl-5-chloroimidazol-4-yl]methanol;2,2,2-trifluoroacetic acid
CID 68834949
2-butyl-5-chloro-3-(cyclopropylmethyl)imidazole-4-carbaldehyde
CID 170566260
3-[[(1S,3R)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 164855642
3-[[(1S,3S)-3-aminocyclohexyl]methyl]-2-butyl-4-propan-2-yloxyimidazo[4,5-d]pyridazin-7-amine
CID 170781412
2-(2-butoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 526892
methyl 2-[2-butyl-5-chloro-3-[[4-(trifluoromethylsulfonylamino)phenyl]methyl]imidazol-4-yl]acetate
CID 19815454
2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428153
2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,2-trifluoroacetate
CID 6428147
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl (2S)-piperidine-2-carboxylate
CID 46851245
2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
tricosyl 2,2,2-trifluoroacetate
CID 14574257
octyl 2,2,2-trifluoroacetate
CID 520219

Frequently Asked Questions

What is the IUPAC name of [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate (CID 68834948) is [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate is CCCCc1nc(Cl)c(COC(=O)C(F)(F)F)n1C[C@H]1CC[C@H](N)C1.
What is the InChIKey of [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate?
The InChIKey is KJEJEEWBKXHOPF-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H23ClF3N3O2/c1-2-3-4-13-22-14(17)12(9-25-15(24)16(18,19)20)23(13)8-10-5-6-11(21)7-10/h10-11H,2-9,21H2,1H3/t10-,11-/m0/s1.
What are the key properties of [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate?
[3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate has a molecular weight of 381.83 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1S,3S)-3-aminocyclopentyl]methyl]-2-butyl-5-chloroimidazol-4-yl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 68834948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).