benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate

C21H20F3N5O2 — CID 118030495

IUPACbenzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-13-26-19(27-17)16-6-7-18(25-12-16)28-8-10-29(11-9-28)20(30)31-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,26,27)
InChIKeyHHGKMMZBWGIEME-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.95
Rot. Bonds4

About benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 118030495) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID118030495
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Namebenzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)CC1
InChIInChI=1S/C21H20F3N5O2/c22-21(23,24)17-13-26-19(27-17)16-6-7-18(25-12-16)28-8-10-29(11-9-28)20(30)31-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,26,27)
InChIKeyHHGKMMZBWGIEME-UHFFFAOYSA-N
XLogP3.95
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[[1-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 118030547
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
benzyl aziridine-1-carboxylate;silane
CID 158496499
5-[4-[4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazin-1-yl]phenyl]pentane-1,2-diol
CID 118030399
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
benzyl 4-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]piperazine-1-carboxylate
CID 23014202
benzyl 4-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 133397603
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate (CID 118030495) is benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(-c3ncc(C(F)(F)F)[nH]3)cn2)CC1.
What is the InChIKey of benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is HHGKMMZBWGIEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c22-21(23,24)17-13-26-19(27-17)16-6-7-18(25-12-16)28-8-10-29(11-9-28)20(30)31-14-15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H,26,27).
What are the key properties of benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 431.42 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[5-(trifluoromethyl)-1H-imidazol-2-yl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 118030495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).