(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

C21H31F2N3O2 — CID 95188586

IUPAC(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C21H31F2N3O2/c1-28-12-8-24-21(27)17-3-2-9-26(15-17)19-6-10-25(11-7-19)14-16-4-5-18(22)13-20(16)23/h4-5,13,17,19H,2-3,6-12,14-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyCDAYIQRDSXJRJB-KRWDZBQOSA-N
MW395.49 g/mol
LogP2.40
Rot. Bonds7

About (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (PubChem CID 95188586) has the molecular formula C21H31F2N3O2 and a molecular weight of 395.49 g/mol. Its IUPAC name is (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
PubChem CID95188586
Molecular FormulaC21H31F2N3O2
Molecular Weight395.49 g/mol
Exact Mass395.24
IUPAC Name(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(F)cc3F)CC2)C1
InChIInChI=1S/C21H31F2N3O2/c1-28-12-8-24-21(27)17-3-2-9-26(15-17)19-6-10-25(11-7-19)14-16-4-5-18(22)13-20(16)23/h4-5,13,17,19H,2-3,6-12,14-15H2,1H3,(H,24,27)/t17-/m0/s1
InChIKeyCDAYIQRDSXJRJB-KRWDZBQOSA-N
XLogP2.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56758609
1-[1-[(3-fluoro-2-methylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56744997
(3R)-1-[1-[(2-ethylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95218762
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56756459
(3S)-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95527920
(3R)-1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95502510
1-[1-[(4,6-dimethylpyrimidin-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56865643
N-(2-methoxyethyl)-1-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 56759926
1-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 56745532
(3S)-1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95394404
(3S)-1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide
CID 95206919
(3S)-N-(2-methoxyethyl)-1-[1-[(4-methoxy-2-pyridinyl)methyl]piperidin-4-yl]piperidine-3-carboxamide
CID 95402453

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide (CID 95188586) is (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is COCCNC(=O)[C@H]1CCCN(C2CCN(Cc3ccc(F)cc3F)CC2)C1.
What is the InChIKey of (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
The InChIKey is CDAYIQRDSXJRJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31F2N3O2/c1-28-12-8-24-21(27)17-3-2-9-26(15-17)19-6-10-25(11-7-19)14-16-4-5-18(22)13-20(16)23/h4-5,13,17,19H,2-3,6-12,14-15H2,1H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide?
(3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide has a molecular weight of 395.49 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95188586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).