benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate

C31H28F3N5O3 — CID 146569134

IUPACbenzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C31H28F3N5O3/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21/h1-13,20,37H,14-19H2,(H,35,36)
InChIKeyFOWCYBFKNJLYOJ-UHFFFAOYSA-N
MW575.59 g/mol
LogP6.32
Rot. Bonds6

About benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate

benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate (PubChem CID 146569134) has the molecular formula C31H28F3N5O3 and a molecular weight of 575.59 g/mol. Its IUPAC name is benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
PubChem CID146569134
Molecular FormulaC31H28F3N5O3
Molecular Weight575.59 g/mol
Exact Mass575.21
IUPAC Namebenzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C31H28F3N5O3/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21/h1-13,20,37H,14-19H2,(H,35,36)
InChIKeyFOWCYBFKNJLYOJ-UHFFFAOYSA-N
XLogP6.32
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.59
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate (CID 146569134) is benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
The InChIKey is FOWCYBFKNJLYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O3/c32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21/h1-13,20,37H,14-19H2,(H,35,36).
What are the key properties of benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate?
benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate has a molecular weight of 575.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146569134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).