2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

C29H29F2N3O2 — CID 45270980

IUPAC2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C29H29F2N3O2/c30-25-6-3-22(4-7-25)29(36)34-13-9-20(10-14-34)16-28(35)32-27-11-12-33(19-27)18-21-1-2-24-17-26(31)8-5-23(24)15-21/h1-8,15-17,27H,9-14,18-19H2,(H,32,35)/t27-/m1/s1
InChIKeyLDJORPVZQXTWCA-HHHXNRCGSA-N
MW489.57 g/mol
LogP4.67
Rot. Bonds5

About 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide

2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (PubChem CID 45270980) has the molecular formula C29H29F2N3O2 and a molecular weight of 489.57 g/mol. Its IUPAC name is 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
PubChem CID45270980
Molecular FormulaC29H29F2N3O2
Molecular Weight489.57 g/mol
Exact Mass489.22
IUPAC Name2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide
SMILESO=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1
InChIInChI=1S/C29H29F2N3O2/c30-25-6-3-22(4-7-25)29(36)34-13-9-20(10-14-34)16-28(35)32-27-11-12-33(19-27)18-21-1-2-24-17-26(31)8-5-23(24)15-21/h1-8,15-17,27H,9-14,18-19H2,(H,32,35)/t27-/m1/s1
InChIKeyLDJORPVZQXTWCA-HHHXNRCGSA-N
XLogP4.67
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
N-(2-Oxo-2-((1,2,3,4-tetrahydronaphthalen-1-yl)amino)ethyl)-[1,1'-biphenyl]-4-carboxamide
CID 46673962
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 35295787
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
Substituted Benzamide Derivative, 2
CID 44236114
Teijin-lead_cmp_5
CID 44353447
CID 66561557
CID 66561557
N-{2-[4-(1,2,3,4-Tetrahydro-naphthalen-1-yl)-piperazin-1-yl]-ethyl}-benzamide
CID 9998826
3-(aminomethyl)-N-[(2R)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]benzamide
CID 10394326

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide (CID 45270980) is 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is O=C(C=C1CCN(C(=O)c2ccc(F)cc2)CC1)N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1.
What is the InChIKey of 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
The InChIKey is LDJORPVZQXTWCA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H29F2N3O2/c30-25-6-3-22(4-7-25)29(36)34-13-9-20(10-14-34)16-28(35)32-27-11-12-33(19-27)18-21-1-2-24-17-26(31)8-5-23(24)15-21/h1-8,15-17,27H,9-14,18-19H2,(H,32,35)/t27-/m1/s1.
What are the key properties of 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide?
2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide has a molecular weight of 489.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorobenzoyl)piperidin-4-ylidene]-N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 45270980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).