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

C20H24FN5O3 — CID 142687522

IUPACmethyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(NC(=O)Nc2ccc(C)nc2)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-7-8-15(13-22-14)23-19(27)24-18(16-5-3-4-6-17(16)21)25-9-11-26(12-10-25)20(28)29-2/h3-8,13,18H,9-12H2,1-2H3,(H2,23,24,27)
InChIKeyYSADAUCSBHNDNT-UHFFFAOYSA-N
MW401.44 g/mol
LogP2.73
Rot. Bonds4

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

methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate (PubChem CID 142687522) has the molecular formula C20H24FN5O3 and a molecular weight of 401.44 g/mol. Its IUPAC name is methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate
PubChem CID142687522
Molecular FormulaC20H24FN5O3
Molecular Weight401.44 g/mol
Exact Mass401.19
IUPAC Namemethyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(NC(=O)Nc2ccc(C)nc2)c2ccccc2F)CC1
InChIInChI=1S/C20H24FN5O3/c1-14-7-8-15(13-22-14)23-19(27)24-18(16-5-3-4-6-17(16)21)25-9-11-26(12-10-25)20(28)29-2/h3-8,13,18H,9-12H2,1-2H3,(H2,23,24,27)
InChIKeyYSADAUCSBHNDNT-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate (CID 142687522) is methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(NC(=O)Nc2ccc(C)nc2)c2ccccc2F)CC1.
What is the InChIKey of methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate?
The InChIKey is YSADAUCSBHNDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3/c1-14-7-8-15(13-22-14)23-19(27)24-18(16-5-3-4-6-17(16)21)25-9-11-26(12-10-25)20(28)29-2/h3-8,13,18H,9-12H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate?
methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-fluorophenyl)-[(6-methyl-3-pyridinyl)carbamoylamino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 142687522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).