N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

C24H28FN5O3 — CID 42168654

IUPACN-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(C[C@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-33-18-8-7-17(19(25)15-18)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-21-6-3-2-5-20(21)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)/t24-/m0/s1
InChIKeyZZKAFOWSRJNDJC-DEOSSOPVSA-N
MW453.52 g/mol
LogP2.76
Rot. Bonds10

About N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide

N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42168654) has the molecular formula C24H28FN5O3 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID42168654
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
SMILESCOc1ccc(C[C@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)c(F)c1
InChIInChI=1S/C24H28FN5O3/c1-33-18-8-7-17(19(25)15-18)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-21-6-3-2-5-20(21)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)/t24-/m0/s1
InChIKeyZZKAFOWSRJNDJC-DEOSSOPVSA-N
XLogP2.76
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42168654) is N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is COc1ccc(C[C@]2(CCC(=O)NCCCn3nnc4ccccc43)CCC(=O)N2)c(F)c1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is ZZKAFOWSRJNDJC-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28FN5O3/c1-33-18-8-7-17(19(25)15-18)16-24(12-10-23(32)27-24)11-9-22(31)26-13-4-14-30-21-6-3-2-5-20(21)28-29-30/h2-3,5-8,15H,4,9-14,16H2,1H3,(H,26,31)(H,27,32)/t24-/m0/s1.
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide has a molecular weight of 453.52 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-3-[(2R)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42168654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).