methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate

C20H27FN4O4 — CID 166402168

IUPACmethyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)c(F)c1
InChIInChI=1S/C20H27FN4O4/c1-29-19(27)14-6-7-16(15(21)10-14)24-20(28)25-9-3-4-13(12-25)11-23-18(26)17-5-2-8-22-17/h6-7,10,13,17,22H,2-5,8-9,11-12H2,1H3,(H,23,26)(H,24,28)
InChIKeyKBTFYKHKTLRWSA-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.72
Rot. Bonds5

About methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate

methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate (PubChem CID 166402168) has the molecular formula C20H27FN4O4 and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate
PubChem CID166402168
Molecular FormulaC20H27FN4O4
Molecular Weight406.46 g/mol
Exact Mass406.20
IUPAC Namemethyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)c(F)c1
InChIInChI=1S/C20H27FN4O4/c1-29-19(27)14-6-7-16(15(21)10-14)24-20(28)25-9-3-4-13(12-25)11-23-18(26)17-5-2-8-22-17/h6-7,10,13,17,22H,2-5,8-9,11-12H2,1H3,(H,23,26)(H,24,28)
InChIKeyKBTFYKHKTLRWSA-UHFFFAOYSA-N
XLogP1.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

(2S)-N-[[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649814
N-(4-acetamido-3-methylphenyl)-3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carboxamide
CID 166402158
N-(2,4-difluorophenyl)-3-[(propanoylamino)methyl]piperidine-1-carboxamide
CID 71840473
N-[[1-[2-(4-hydroxy-3-methoxyphenyl)acetyl]piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 166298536
(2S)-N-[[(3R)-1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124698807
N-[[1-(3-methylbut-2-enoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 115556934
(2R)-N-[[(3R)-1-butanoylpiperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124574195
methyl 4-fluoro-3-[[(2S)-piperidine-2-carbonyl]amino]benzoate
CID 103920674
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
(2S)-N-[[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 124700133
3-fluoro-4-[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 64597823
methyl 4-[3-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carbonyl]benzoate
CID 24817518

Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate (CID 166402168) is methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)N2CCCC(CNC(=O)C3CCCN3)C2)c(F)c1.
What is the InChIKey of methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate?
The InChIKey is KBTFYKHKTLRWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O4/c1-29-19(27)14-6-7-16(15(21)10-14)24-20(28)25-9-3-4-13(12-25)11-23-18(26)17-5-2-8-22-17/h6-7,10,13,17,22H,2-5,8-9,11-12H2,1H3,(H,23,26)(H,24,28).
What are the key properties of methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate?
methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-4-[[3-[(pyrrolidine-2-carbonylamino)methyl]piperidine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 166402168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).