methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

C20H24FN5O3 — CID 11689883

IUPACmethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKeyRFUBTTPMWSKEIW-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.06
Rot. Bonds4

About methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate

methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 11689883) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID11689883
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27)
InChIKeyRFUBTTPMWSKEIW-UHFFFAOYSA-N
XLogP3.06
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-(4-cyano-3-(trifluoromethyl)phenyl)-2,5-dimethyl-N-(6-(trifluoromethyl)pyridin-3-yl)piperazine-1-carboxamide
CID 18753314
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3-yl]piperazine-1-carboxamide
CID 11155655
N-Arylpiperazine-1-carboxamide Derivative, 32
CID 11697622
1-(Pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 971723
N-(4-methylphenyl)-4-[3-(trifluoromethyl)pyridin-2-yl]tetrahydropyrazine-1(2H)-carboxamide
CID 2741741
1-(4-Methylphenyl)-3-pyridin-3-ylurea
CID 790714
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(pyridin-3-yl)piperazine-1-carboxamide
CID 11539442
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(5-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11539737
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(2-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11575288
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(6-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11668856
(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-(4-methylpyridin-3-yl)piperazine-1-carboxamide
CID 11690220
1-[3-[2-(4-Phenylpiperazin-1-yl)ethyl]phenyl]-3-pyridin-3-ylurea
CID 70685781

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate (CID 11689883) is methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1.
What is the InChIKey of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RFUBTTPMWSKEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate?
methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 11689883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).