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

C30H32FN3O3 — CID 45267588

IUPACN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide
SMILESCc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIInChI=1S/C30H32FN3O3/c1-20-2-7-27(28(35)14-20)30(37)34-12-8-21(9-13-34)16-29(36)32-26-10-11-33(19-26)18-22-3-4-24-17-25(31)6-5-23(24)15-22/h2-7,14-17,26,35H,8-13,18-19H2,1H3,(H,32,36)/t26-/m1/s1
InChIKeyYRRCANFVAJKRKS-AREMUKBSSA-N
MW501.60 g/mol
LogP4.55
Rot. Bonds5

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

N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide (PubChem CID 45267588) 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-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide
PubChem CID45267588
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC NameN-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide
SMILESCc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1
InChIInChI=1S/C30H32FN3O3/c1-20-2-7-27(28(35)14-20)30(37)34-12-8-21(9-13-34)16-29(36)32-26-10-11-33(19-26)18-22-3-4-24-17-25(31)6-5-23(24)15-22/h2-7,14-17,26,35H,8-13,18-19H2,1H3,(H,32,36)/t26-/m1/s1
InChIKeyYRRCANFVAJKRKS-AREMUKBSSA-N
XLogP4.55
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.55
H-Bond Donors ≤ 52
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-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide?
The IUPAC name of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide (CID 45267588) is N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide.
What is the SMILES notation for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide?
The canonical SMILES for N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide is Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CCN(Cc4ccc5cc(F)ccc5c4)C3)CC2)c(O)c1.
What is the InChIKey of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide?
The InChIKey is YRRCANFVAJKRKS-AREMUKBSSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-20-2-7-27(28(35)14-20)30(37)34-12-8-21(9-13-34)16-29(36)32-26-10-11-33(19-26)18-22-3-4-24-17-25(31)6-5-23(24)15-22/h2-7,14-17,26,35H,8-13,18-19H2,1H3,(H,32,36)/t26-/m1/s1.
What are the key properties of N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide?
N-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]-2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide has a molecular weight of 501.60 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 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-(2-hydroxy-4-methylbenzoyl)piperidin-4-ylidene]acetamide is sourced from PubChem (CID 45267588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).