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

C30H32FN3O3 — CID 45273689

IUPACN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
SMILESCOc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1
InChIInChI=1S/C30H32FN3O3/c1-37-28-4-2-3-25(18-28)30(36)34-13-9-21(10-14-34)16-29(35)32-27-11-12-33(20-27)19-22-5-6-24-17-26(31)8-7-23(24)15-22/h2-8,15-18,27H,9-14,19-20H2,1H3,(H,32,35)/t27-/m1/s1
InChIKeyNBOPVSYZBBKACL-HHHXNRCGSA-N
MW501.60 g/mol
LogP4.54
Rot. Bonds6

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide (PubChem CID 45273689) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
PubChem CID45273689
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide
SMILESCOc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1
InChIInChI=1S/C30H32FN3O3/c1-37-28-4-2-3-25(18-28)30(36)34-13-9-21(10-14-34)16-29(35)32-27-11-12-33(20-27)19-22-5-6-24-17-26(31)8-7-23(24)15-22/h2-8,15-18,27H,9-14,19-20H2,1H3,(H,32,35)/t27-/m1/s1
InChIKeyNBOPVSYZBBKACL-HHHXNRCGSA-N
XLogP4.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide?
The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide (CID 45273689) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide.
What is the SMILES notation for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide?
The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide is COc1cccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c1.
What is the InChIKey of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide?
The InChIKey is NBOPVSYZBBKACL-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-37-28-4-2-3-25(18-28)30(36)34-13-9-21(10-14-34)16-29(35)32-27-11-12-33(20-27)19-22-5-6-24-17-26(31)8-7-23(24)15-22/h2-8,15-18,27H,9-14,19-20H2,1H3,(H,32,35)/t27-/m1/s1.
What are the key properties of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide?
N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide has a molecular weight of 501.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(3-methoxybenzoyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 45273689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).