3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

C21H22ClF2N3O2 — CID 42214289

IUPAC3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(C(=O)c2ccnc(Cl)c2)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C21H22ClF2N3O2/c22-19-11-16(7-8-25-19)21(29)27-9-1-2-14(13-27)4-6-20(28)26-12-15-3-5-17(23)18(24)10-15/h3,5,7-8,10-11,14H,1-2,4,6,9,12-13H2,(H,26,28)/t14-/m1/s1
InChIKeyFOTBXOSRPOQVCY-CQSZACIVSA-N
MW421.88 g/mol
LogP3.96
Rot. Bonds6

About 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (PubChem CID 42214289) has the molecular formula C21H22ClF2N3O2 and a molecular weight of 421.88 g/mol. Its IUPAC name is 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
PubChem CID42214289
Molecular FormulaC21H22ClF2N3O2
Molecular Weight421.88 g/mol
Exact Mass421.14
IUPAC Name3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(C(=O)c2ccnc(Cl)c2)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C21H22ClF2N3O2/c22-19-11-16(7-8-25-19)21(29)27-9-1-2-14(13-27)4-6-20(28)26-12-15-3-5-17(23)18(24)10-15/h3,5,7-8,10-11,14H,1-2,4,6,9,12-13H2,(H,26,28)/t14-/m1/s1
InChIKeyFOTBXOSRPOQVCY-CQSZACIVSA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 42377501
3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42475393
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(2H-indazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 25284655
3-[(3S)-1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 25379410
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[(3-hydroxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42310327
3-[1-(3,4-difluorobenzoyl)piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 24817474
2-[(3S,4S)-1-(2-chloropyridine-4-carbonyl)-3-ethylpiperidin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 163062847
[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-(furan-3-yl)methanone
CID 42191853
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[(4-methoxy-3-methylphenyl)methyl]piperidin-3-yl]propanamide
CID 42395779

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (CID 42214289) is 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is O=C(CC[C@H]1CCCN(C(=O)c2ccnc(Cl)c2)C1)NCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The InChIKey is FOTBXOSRPOQVCY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22ClF2N3O2/c22-19-11-16(7-8-25-19)21(29)27-9-1-2-14(13-27)4-6-20(28)26-12-15-3-5-17(23)18(24)10-15/h3,5,7-8,10-11,14H,1-2,4,6,9,12-13H2,(H,26,28)/t14-/m1/s1.
What are the key properties of 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide has a molecular weight of 421.88 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 42214289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).