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

C29H32F3N5O3 — CID 146569055

IUPACtert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C29H32F3N5O3/c1-28(2,3)40-27(39)36-16-14-18(15-17-36)8-13-21-24(19-9-11-20(12-10-19)29(30,31)32)35-37(25(21)38)26-33-22-6-4-5-7-23(22)34-26/h4-7,9-12,18,35H,8,13-17H2,1-3H3,(H,33,34)
InChIKeyFSWCBYZPOKLGHH-UHFFFAOYSA-N
MW555.60 g/mol
LogP6.31
Rot. Bonds5

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

tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 146569055) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID146569055
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Nametert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1
InChIInChI=1S/C29H32F3N5O3/c1-28(2,3)40-27(39)36-16-14-18(15-17-36)8-13-21-24(19-9-11-20(12-10-19)29(30,31)32)35-37(25(21)38)26-33-22-6-4-5-7-23(22)34-26/h4-7,9-12,18,35H,8,13-17H2,1-3H3,(H,33,34)
InChIKeyFSWCBYZPOKLGHH-UHFFFAOYSA-N
XLogP6.31
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 146569055) is tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is FSWCBYZPOKLGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-28(2,3)40-27(39)36-16-14-18(15-17-36)8-13-21-24(19-9-11-20(12-10-19)29(30,31)32)35-37(25(21)38)26-33-22-6-4-5-7-23(22)34-26/h4-7,9-12,18,35H,8,13-17H2,1-3H3,(H,33,34).
What are the key properties of tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 555.60 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146569055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).