ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C19H23F3N4O2 — CID 140907725

IUPACethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)C1
InChIInChI=1S/C19H23F3N4O2/c1-2-28-17(27)14-4-3-8-25(12-14)16-10-15(19(20,21)22)6-5-13(16)11-26-9-7-24-18(26)23/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,23,24)/t14-/m0/s1
InChIKeyLRDKUWNATQNNSQ-AWEZNQCLSA-N
MW396.41 g/mol
LogP3.31
Rot. Bonds5

About ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 140907725) has the molecular formula C19H23F3N4O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID140907725
Molecular FormulaC19H23F3N4O2
Molecular Weight396.41 g/mol
Exact Mass396.18
IUPAC Nameethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)C1
InChIInChI=1S/C19H23F3N4O2/c1-2-28-17(27)14-4-3-8-25(12-14)16-10-15(19(20,21)22)6-5-13(16)11-26-9-7-24-18(26)23/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,23,24)/t14-/m0/s1
InChIKeyLRDKUWNATQNNSQ-AWEZNQCLSA-N
XLogP3.31
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(4-methylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 162612181
ethyl 1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-3-carboxylate
CID 4737359
ethyl 1-[2-piperidin-4-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 155199367
ethyl 1-[2-methyl-7-(trifluoromethyl)quinolin-4-yl]piperidine-3-carboxylate
CID 23477113
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 60725743
ethyl 1-(2-methyl-4-pyridinyl)piperidine-3-carboxylate
CID 113482815
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
ethyl (3S)-1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 59410086
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625
ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 140907811

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 140907725) is ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2cc(C(F)(F)F)ccc2Cn2ccnc2N)C1.
What is the InChIKey of ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is LRDKUWNATQNNSQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23F3N4O2/c1-2-28-17(27)14-4-3-8-25(12-14)16-10-15(19(20,21)22)6-5-13(16)11-26-9-7-24-18(26)23/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H2,23,24)/t14-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 396.41 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[(2-aminoimidazol-1-yl)methyl]-5-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 140907725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).