tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate

C22H26F2N4O3 — CID 100765590

IUPACtert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)31-21(30)28-11-10-27(19(13-28)15-6-8-25-9-7-15)14-20(29)26-18-5-4-16(23)12-17(18)24/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyVROGBAUUGAIZAG-IBGZPJMESA-N
MW432.47 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate

tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 100765590) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 g/mol. Its IUPAC name is tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID100765590
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC Nametert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)[C@H](c2ccncc2)C1
InChIInChI=1S/C22H26F2N4O3/c1-22(2,3)31-21(30)28-11-10-27(19(13-28)15-6-8-25-9-7-15)14-20(29)26-18-5-4-16(23)12-17(18)24/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,26,29)/t19-/m0/s1
InChIKeyVROGBAUUGAIZAG-IBGZPJMESA-N
XLogP3.59
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl (3R)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-pyridin-4-ylpiperazine-1-carboxylate
CID 100765596
N-(2,4-difluorophenyl)-2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]acetamide
CID 102787690
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-3-carboxylate
CID 112731416
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylate
CID 62027861
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
N-(2,4-difluorophenyl)-2-(4-methoxypiperidin-1-yl)acetamide
CID 47131519
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-(4-fluoro-2-methoxyanilino)azetidine-1-carboxylate
CID 63303231
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(4-ethylphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 119037964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate (CID 100765590) is tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2F)[C@H](c2ccncc2)C1.
What is the InChIKey of tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is VROGBAUUGAIZAG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-22(2,3)31-21(30)28-11-10-27(19(13-28)15-6-8-25-9-7-15)14-20(29)26-18-5-4-16(23)12-17(18)24/h4-9,12,19H,10-11,13-14H2,1-3H3,(H,26,29)/t19-/m0/s1.
What are the key properties of tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[2-(2,4-difluoroanilino)-2-oxoethyl]-3-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 100765590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).