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

C30H26F3N5O3 — CID 155925596

IUPACbenzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C30H26F3N5O3/c31-30(32,33)22-12-10-21(11-13-22)26-25(27(39)38(36-26)28-34-23-8-4-5-9-24(23)35-28)20-14-16-37(17-15-20)29(40)41-18-19-6-2-1-3-7-19/h1-13,20,36H,14-18H2,(H,34,35)
InChIKeyFLVRTIKVBBAHNI-UHFFFAOYSA-N
MW561.56 g/mol
LogP6.24
Rot. Bonds5

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

benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 155925596) has the molecular formula C30H26F3N5O3 and a molecular weight of 561.56 g/mol. Its IUPAC name is benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID155925596
Molecular FormulaC30H26F3N5O3
Molecular Weight561.56 g/mol
Exact Mass561.20
IUPAC Namebenzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C30H26F3N5O3/c31-30(32,33)22-12-10-21(11-13-22)26-25(27(39)38(36-26)28-34-23-8-4-5-9-24(23)35-28)20-14-16-37(17-15-20)29(40)41-18-19-6-2-1-3-7-19/h1-13,20,36H,14-18H2,(H,34,35)
InChIKeyFLVRTIKVBBAHNI-UHFFFAOYSA-N
XLogP6.24
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.56
LogP ≤ 56.24
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]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate (CID 155925596) is benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]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]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2c(-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]piperidine-1-carboxylate?
The InChIKey is FLVRTIKVBBAHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5O3/c31-30(32,33)22-12-10-21(11-13-22)26-25(27(39)38(36-26)28-34-23-8-4-5-9-24(23)35-28)20-14-16-37(17-15-20)29(40)41-18-19-6-2-1-3-7-19/h1-13,20,36H,14-18H2,(H,34,35).
What are the key properties of benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate?
benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 561.56 g/mol, XLogP of 6.24, 5 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]piperidine-1-carboxylate is sourced from PubChem (CID 155925596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).