tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate

C19H25ClF2N2O4 — CID 60596124

IUPACtert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClF2N2O4/c1-19(2,3)28-18(26)24-8-6-12(7-9-24)10-16(25)23-13-4-5-15(14(20)11-13)27-17(21)22/h4-5,11-12,17H,6-10H2,1-3H3,(H,23,25)
InChIKeyBJFTWHNMUKRXSY-UHFFFAOYSA-N
MW418.87 g/mol
LogP4.92
Rot. Bonds5

About tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 60596124) has the molecular formula C19H25ClF2N2O4 and a molecular weight of 418.87 g/mol. Its IUPAC name is tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID60596124
Molecular FormulaC19H25ClF2N2O4
Molecular Weight418.87 g/mol
Exact Mass418.15
IUPAC Nametert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC1
InChIInChI=1S/C19H25ClF2N2O4/c1-19(2,3)28-18(26)24-8-6-12(7-9-24)10-16(25)23-13-4-5-15(14(20)11-13)27-17(21)22/h4-5,11-12,17H,6-10H2,1-3H3,(H,23,25)
InChIKeyBJFTWHNMUKRXSY-UHFFFAOYSA-N
XLogP4.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.87
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperidin-3-ylacetamide
CID 62675986
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(6-oxopiperidin-2-yl)acetamide
CID 146132092
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methoxyethylamino)acetamide
CID 78910804
(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120951
4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-N,N-dimethylpiperazine-1-carboxamide
CID 55649112
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-piperazin-1-ylacetamide
CID 61259459
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 110880942
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(2-methylmorpholin-4-yl)acetamide
CID 134055274
N-[4-chloro-3-(difluoromethoxy)phenyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75451518

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate (CID 60596124) is tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is BJFTWHNMUKRXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClF2N2O4/c1-19(2,3)28-18(26)24-8-6-12(7-9-24)10-16(25)23-13-4-5-15(14(20)11-13)27-17(21)22/h4-5,11-12,17H,6-10H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 418.87 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 60596124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).