tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate

C28H33F2N5O4 — CID 66928049

IUPACtert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33F2N5O4/c1-28(2,3)39-27(37)35-14-6-5-7-20(35)17-38-25-11-9-19(16-21(25)24-12-13-31-34(24)4)32-26(36)33-23-10-8-18(29)15-22(23)30/h8-13,15-16,20H,5-7,14,17H2,1-4H3,(H2,32,33,36)
InChIKeyVZKQBQSHGJUBON-UHFFFAOYSA-N
MW541.60 g/mol
LogP6.18
Rot. Bonds6

About tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate

tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 66928049) has the molecular formula C28H33F2N5O4 and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
PubChem CID66928049
Molecular FormulaC28H33F2N5O4
Molecular Weight541.60 g/mol
Exact Mass541.25
IUPAC Nametert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCC1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H33F2N5O4/c1-28(2,3)39-27(37)35-14-6-5-7-20(35)17-38-25-11-9-19(16-21(25)24-12-13-31-34(24)4)32-26(36)33-23-10-8-18(29)15-22(23)30/h8-13,15-16,20H,5-7,14,17H2,1-4H3,(H2,32,33,36)
InChIKeyVZKQBQSHGJUBON-UHFFFAOYSA-N
XLogP6.18
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855
tert-butyl 4-[[4-acetamido-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 66927954
1-(4-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-2-ylethoxy)phenyl]urea
CID 66928082
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132
tert-butyl (2S)-2-[(4-amino-2-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 59204984
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-ethoxyphenyl]-3-(2,4-difluorophenyl)urea
CID 91217921
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(2,4-difluorophenyl)urea
CID 66928344
2,4-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-morpholin-4-ylethoxy)phenyl]benzamide
CID 46833073
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate (CID 66928049) is tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate is Cn1nccc1-c1cc(NC(=O)Nc2ccc(F)cc2F)ccc1OCC1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VZKQBQSHGJUBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5O4/c1-28(2,3)39-27(37)35-14-6-5-7-20(35)17-38-25-11-9-19(16-21(25)24-12-13-31-34(24)4)32-26(36)33-23-10-8-18(29)15-22(23)30/h8-13,15-16,20H,5-7,14,17H2,1-4H3,(H2,32,33,36).
What are the key properties of tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 541.60 g/mol, XLogP of 6.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[(2,4-difluorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66928049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).