methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate

C20H21ClFN3O3 — CID 133449717

IUPACmethyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ncc(C(=O)N3CCCCC3)cc2Cl)c1
InChIInChI=1S/C20H21ClFN3O3/c1-28-20(27)13-5-6-17(22)14(9-13)11-23-18-16(21)10-15(12-24-18)19(26)25-7-3-2-4-8-25/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,23,24)
InChIKeyJEHCKMVATBTMGT-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.90
Rot. Bonds5

About methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate

methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate (PubChem CID 133449717) has the molecular formula C20H21ClFN3O3 and a molecular weight of 405.86 g/mol. Its IUPAC name is methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
PubChem CID133449717
Molecular FormulaC20H21ClFN3O3
Molecular Weight405.86 g/mol
Exact Mass405.13
IUPAC Namemethyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(CNc2ncc(C(=O)N3CCCCC3)cc2Cl)c1
InChIInChI=1S/C20H21ClFN3O3/c1-28-20(27)13-5-6-17(22)14(9-13)11-23-18-16(21)10-15(12-24-18)19(26)25-7-3-2-4-8-25/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,23,24)
InChIKeyJEHCKMVATBTMGT-UHFFFAOYSA-N
XLogP3.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate with MolForge

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Related Compounds

[5-chloro-6-[(5-chloro-2-methoxyphenyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271011
[5-chloro-6-(ethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 60561390
azocan-1-yl-[5-chloro-6-(ethylamino)-3-pyridinyl]methanone
CID 62173335
[5-chloro-6-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271107
[5-chloro-6-[(6-methyl-2-pyridinyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271116
[5-chloro-6-[(4-propan-2-yloxyphenyl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270903
[5-chloro-6-[(3-methylthiophen-2-yl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270919
[5-chloro-6-(thiophen-3-ylmethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270974
[5-chloro-6-(2,3-dihydro-1H-inden-5-ylmethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133270998
[5-chloro-6-(2-ethoxyethylamino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 133271024
[5-chloro-6-[[1-(4-methoxyphenyl)pyrazol-3-yl]methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 56587234
[5-chloro-6-[(1-ethylpyrazol-4-yl)methylamino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 138999240

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate (CID 133449717) is methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(CNc2ncc(C(=O)N3CCCCC3)cc2Cl)c1.
What is the InChIKey of methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate?
The InChIKey is JEHCKMVATBTMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFN3O3/c1-28-20(27)13-5-6-17(22)14(9-13)11-23-18-16(21)10-15(12-24-18)19(26)25-7-3-2-4-8-25/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,23,24).
What are the key properties of methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate?
methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate has a molecular weight of 405.86 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate is sourced from PubChem (CID 133449717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).