N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide

C21H26Cl2N2O3 — CID 11903343

IUPACN-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide
SMILESO=C(Nc1cccc([C@@H]2C[C@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1)C(Cl)Cl
InChIInChI=1S/C21H26Cl2N2O3/c22-19(23)20(26)24-16-7-3-6-14(10-16)18-11-15-12-25(9-8-17(15)28-18)21(27)13-4-1-2-5-13/h3,6-7,10,13,15,17-19H,1-2,4-5,8-9,11-12H2,(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyPAONIFCFPWLOGU-SZMVWBNQSA-N
MW425.36 g/mol
LogP4.30
Rot. Bonds4

About N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide

N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide (PubChem CID 11903343) has the molecular formula C21H26Cl2N2O3 and a molecular weight of 425.36 g/mol. Its IUPAC name is N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide.

Molecular Properties

Compound NameN-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide
PubChem CID11903343
Molecular FormulaC21H26Cl2N2O3
Molecular Weight425.36 g/mol
Exact Mass424.13
IUPAC NameN-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide
SMILESO=C(Nc1cccc([C@@H]2C[C@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1)C(Cl)Cl
InChIInChI=1S/C21H26Cl2N2O3/c22-19(23)20(26)24-16-7-3-6-14(10-16)18-11-15-12-25(9-8-17(15)28-18)21(27)13-4-1-2-5-13/h3,6-7,10,13,15,17-19H,1-2,4-5,8-9,11-12H2,(H,24,26)/t15-,17-,18-/m0/s1
InChIKeyPAONIFCFPWLOGU-SZMVWBNQSA-N
XLogP4.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide with MolForge

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Related Compounds

N-[3-[(2R,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]cyclopentanecarboxamide
CID 11894641
N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]cyclohexanecarboxamide
CID 11906634
N-[3-[(2S,3aR,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2-chloroacetamide
CID 11903434
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]naphthalene-1-carboxamide
CID 5113847
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-3-phenylpropanamide
CID 3515679
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 4038804
N-[3-[5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 3980973
2,2-dichloro-N-[3-[(2,2-dichloroacetyl)amino]phenyl]acetamide
CID 840731
(2R)-N-(3-chlorophenyl)-2-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-cyclopentylacetamide
CID 93221895
cyclopentyl-[(3S)-3-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]pyrrolidin-1-yl]methanone
CID 42307382
2,2-dichloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]acetamide
CID 108563873
2,2-dichloro-N-[3-[3-[2-chloro-6-(4-pyridin-3-ylpiperazin-1-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]phenyl]acetamide
CID 11489645

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide?
The IUPAC name of N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide (CID 11903343) is N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide.
What is the SMILES notation for N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide?
The canonical SMILES for N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide is O=C(Nc1cccc([C@@H]2C[C@H]3CN(C(=O)C4CCCC4)CC[C@@H]3O2)c1)C(Cl)Cl.
What is the InChIKey of N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide?
The InChIKey is PAONIFCFPWLOGU-SZMVWBNQSA-N. The full InChI is InChI=1S/C21H26Cl2N2O3/c22-19(23)20(26)24-16-7-3-6-14(10-16)18-11-15-12-25(9-8-17(15)28-18)21(27)13-4-1-2-5-13/h3,6-7,10,13,15,17-19H,1-2,4-5,8-9,11-12H2,(H,24,26)/t15-,17-,18-/m0/s1.
What are the key properties of N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide?
N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide has a molecular weight of 425.36 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2S,3aS,7aS)-5-(cyclopentanecarbonyl)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-2-yl]phenyl]-2,2-dichloroacetamide is sourced from PubChem (CID 11903343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).