tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate

C28H35ClFN3O4 — CID 177211062

IUPACtert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35ClFN3O4/c1-17(2)18-9-7-8-10-20(18)28(11-13-33(14-12-28)26(36)37-27(3,4)5)25(35)32-23-16-22(30)21(29)15-19(23)24(34)31-6/h7-10,15-17H,11-14H2,1-6H3,(H,31,34)(H,32,35)
InChIKeyGWWPKVIHDHYIAT-UHFFFAOYSA-N
MW532.06 g/mol
LogP5.87
Rot. Bonds5

About tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate

tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate (PubChem CID 177211062) has the molecular formula C28H35ClFN3O4 and a molecular weight of 532.06 g/mol. Its IUPAC name is tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
PubChem CID177211062
Molecular FormulaC28H35ClFN3O4
Molecular Weight532.06 g/mol
Exact Mass531.23
IUPAC Nametert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
SMILESCNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H35ClFN3O4/c1-17(2)18-9-7-8-10-20(18)28(11-13-33(14-12-28)26(36)37-27(3,4)5)25(35)32-23-16-22(30)21(29)15-19(23)24(34)31-6/h7-10,15-17H,11-14H2,1-6H3,(H,31,34)(H,32,35)
InChIKeyGWWPKVIHDHYIAT-UHFFFAOYSA-N
XLogP5.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 177211213
tert-butyl 3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(3-propan-2-ylthiophen-2-yl)azetidine-1-carboxylate
CID 177211015
methyl 4-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate
CID 177211084
5-[3-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluoropyridine-2-carboxylic acid
CID 177211224
1-[3-[tert-butyl(diphenyl)silyl]oxy-2-fluoropropyl]-N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211068
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[3-(cyanomethyl)oxetan-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211073
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[6-(hydroxymethyl)pyridazin-3-yl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211317
N-[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]-1-[[3-(cyanomethyl)oxetan-3-yl]methyl]-3-(2-propan-2-ylphenyl)azetidine-3-carboxamide
CID 177211048
tert-butyl 3-[(6-fluoro-4-methoxy-3-pyridinyl)carbamoyl]-3-(2-propan-2-ylphenyl)azetidine-1-carboxylate
CID 162720225
5-[[1-carbamothioyl-3-(2-propan-2-ylphenyl)azetidine-3-carbonyl]amino]-2-chloro-N-methylpyridine-4-carboxamide
CID 177211099
2-chloro-N-methyl-5-[[3-(2-propan-2-ylphenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)azetidine-3-carbonyl]amino]pyridine-4-carboxamide
CID 177210899
methyl 4-[3-[[6-chloro-4-(methylcarbamoyl)-3-pyridinyl]carbamoyl]-3-(2-propan-2-ylphenyl)azetidin-1-yl]-3-fluorobenzoate
CID 177211105

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate (CID 177211062) is tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate is CNC(=O)c1cc(Cl)c(F)cc1NC(=O)C1(c2ccccc2C(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate?
The InChIKey is GWWPKVIHDHYIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClFN3O4/c1-17(2)18-9-7-8-10-20(18)28(11-13-33(14-12-28)26(36)37-27(3,4)5)25(35)32-23-16-22(30)21(29)15-19(23)24(34)31-6/h7-10,15-17H,11-14H2,1-6H3,(H,31,34)(H,32,35).
What are the key properties of tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate?
tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate has a molecular weight of 532.06 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-chloro-5-fluoro-2-(methylcarbamoyl)phenyl]carbamoyl]-4-(2-propan-2-ylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 177211062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).