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

C24H28FN5O3 — CID 42168653

IUPACN-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-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-/m1/s1
InChIKeyZZKAFOWSRJNDJC-XMMPIXPASA-N
MW453.52 g/mol
LogP2.76
Rot. Bonds10

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

N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (PubChem CID 42168653) 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-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
PubChem CID42168653
Molecular FormulaC24H28FN5O3
Molecular Weight453.52 g/mol
Exact Mass453.22
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-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-/m1/s1
InChIKeyZZKAFOWSRJNDJC-XMMPIXPASA-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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Related Compounds

3-(1H-1,2,3-Benzotriazol-1-YL)-N'-(4-methoxybenzylidene)propanohydrazide
CID 9557770
Asn04885796
CID 3191600
N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-[4-(5-fluoro-benzotriazol-1-yl)-piperidin-1-yl]-acetamide
CID 646800
2-[(4-Acetylamino-phenyl)-(2-benzotriazol-1-yl-acetyl)-amino]-2-(4-methoxy-phenyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 3191469
2-[(2-Benzotriazol-1-yl-acetyl)-(4-methoxy-benzyl)-amino]-N-(1,1-dimethyl-propyl)-2-(1-methyl-1H-pyrrol-2-yl)-acetamide
CID 3198730
2-[(2-Benzotriazol-1-yl-acetyl)-cyclopropyl-amino]-N-(4-fluoro-phenyl)-2-(3-methoxy-phenyl)-acetamide
CID 3202425
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-1-ethylbenzotriazole-5-carboxamide
CID 4802476
1-Cyclopentyl-N-[(2-methoxyphenyl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide
CID 16024634
2-[2-(1H-1,2,3-Benzotriazol-1-YL)-N-(3-methoxyphenyl)acetamido]-N-benzyl-2-(4-methoxyphenyl)acetamide
CID 3188601
2-[2-(1,2,3-Benzotriazol-1-YL)-N-(2-methoxyethyl)acetamido]-2-(2-ethoxyphenyl)-N-(2-methoxyethyl)acetamide
CID 3212152
1-(N-[2-(benzotriazol-1-yl)acetyl]-4-methoxyanilino)-N-cyclopentylcyclohexane-1-carboxamide
CID 1083882
2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 1469834

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide (CID 42168653) is N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-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-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
The InChIKey is ZZKAFOWSRJNDJC-XMMPIXPASA-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-/m1/s1.
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide?
N-[3-(benzotriazol-1-yl)propyl]-3-[(2S)-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-[(2S)-2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide is sourced from PubChem (CID 42168653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).