tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate

C25H32F3N3O4 — CID 164998324

IUPACtert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2C23CC(C(F)(F)F)(C2)C3)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3N3O4/c1-15-9-16(11-29-17(15)10-19(32)35-22(2,3)4)30-20(33)21(34)31-8-6-5-7-18(31)23-12-24(13-23,14-23)25(26,27)28/h9,11,18H,5-8,10,12-14H2,1-4H3,(H,30,33)
InChIKeyUBXUSMHAAHLSIJ-UHFFFAOYSA-N
MW495.54 g/mol
LogP4.33
Rot. Bonds4

About tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate

tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate (PubChem CID 164998324) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate
PubChem CID164998324
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate
SMILESCc1cc(NC(=O)C(=O)N2CCCCC2C23CC(C(F)(F)F)(C2)C3)cnc1CC(=O)OC(C)(C)C
InChIInChI=1S/C25H32F3N3O4/c1-15-9-16(11-29-17(15)10-19(32)35-22(2,3)4)30-20(33)21(34)31-8-6-5-7-18(31)23-12-24(13-23,14-23)25(26,27)28/h9,11,18H,5-8,10,12-14H2,1-4H3,(H,30,33)
InChIKeyUBXUSMHAAHLSIJ-UHFFFAOYSA-N
XLogP4.33
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[3-methyl-5-[[2-[(2S,5R)-5-methyl-2-(6-methyl-3-pyridinyl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]acetate
CID 165109042
tert-butyl 2-[5-[[2-[(2R,4S)-4-cyano-2-phenylpiperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]acetate
CID 165011080
tert-butyl N-[5-[[2-(2-cyclohexylpiperidin-1-yl)-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164752750
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033491
tert-butyl N-[3-methyl-5-[[2-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
CID 164752417
tert-butyl N-[3-methyl-5-[[2-oxo-2-(2-thiophen-2-ylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]carbamate
CID 164753900
N-(6-amino-5-methyl-3-pyridinyl)-2-oxo-2-[(2R)-2-phenylpiperidin-1-yl]acetamide
CID 164753661
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S)-2-(3-chloro-4,5-difluorophenyl)piperidin-1-yl]-2-oxoacetamide
CID 167033385
N-(6-amino-5-methyl-3-pyridinyl)-2-[(2S)-2-(3-chloro-4-fluorophenyl)piperidin-1-yl]-2-oxoacetamide
CID 167033401
tert-butyl N-[3-methyl-5-[[2-oxo-2-[(2S)-2-[4-(1H-pyrazol-4-yl)phenyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]carbamate
CID 167033371
tert-butyl N-[5-[[2-[2-(1-benzothiophen-3-yl)piperidin-1-yl]-2-oxoacetyl]amino]-3-methyl-2-pyridinyl]carbamate
CID 164751478
[4-[(2R,5S)-5-methyl-1-[2-[[5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]amino]-2-oxoacetyl]piperidin-2-yl]phenyl] acetate
CID 164753507

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate (CID 164998324) is tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate is Cc1cc(NC(=O)C(=O)N2CCCCC2C23CC(C(F)(F)F)(C2)C3)cnc1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate?
The InChIKey is UBXUSMHAAHLSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-15-9-16(11-29-17(15)10-19(32)35-22(2,3)4)30-20(33)21(34)31-8-6-5-7-18(31)23-12-24(13-23,14-23)25(26,27)28/h9,11,18H,5-8,10,12-14H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate?
tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate has a molecular weight of 495.54 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-methyl-5-[[2-oxo-2-[2-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-1-yl]acetyl]amino]-2-pyridinyl]acetate is sourced from PubChem (CID 164998324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).