N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide

C26H24F5N3O3 — CID 23648331

IUPACN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H24F5N3O3/c1-14-4-3-5-15(12-14)25(35)34-19(13-18-20(27)22(29)24(31)23(30)21(18)28)26(36)33-11-10-32-16-6-8-17(37-2)9-7-16/h3-9,12,19,32H,10-11,13H2,1-2H3,(H,33,36)(H,34,35)/t19-/m0/s1
InChIKeyXSNHMLRAMNDWFZ-IBGZPJMESA-N
MW521.49 g/mol
LogP4.27
Rot. Bonds10

About N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide

N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide (PubChem CID 23648331) has the molecular formula C26H24F5N3O3 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide
PubChem CID23648331
Molecular FormulaC26H24F5N3O3
Molecular Weight521.49 g/mol
Exact Mass521.17
IUPAC NameN-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide
SMILESCOc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1
InChIInChI=1S/C26H24F5N3O3/c1-14-4-3-5-15(12-14)25(35)34-19(13-18-20(27)22(29)24(31)23(30)21(18)28)26(36)33-11-10-32-16-6-8-17(37-2)9-7-16/h3-9,12,19,32H,10-11,13H2,1-2H3,(H,33,36)(H,34,35)/t19-/m0/s1
InChIKeyXSNHMLRAMNDWFZ-IBGZPJMESA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide (CID 23648331) is N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide is COc1ccc(NCCNC(=O)[C@H](Cc2c(F)c(F)c(F)c(F)c2F)NC(=O)c2cccc(C)c2)cc1.
What is the InChIKey of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide?
The InChIKey is XSNHMLRAMNDWFZ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H24F5N3O3/c1-14-4-3-5-15(12-14)25(35)34-19(13-18-20(27)22(29)24(31)23(30)21(18)28)26(36)33-11-10-32-16-6-8-17(37-2)9-7-16/h3-9,12,19,32H,10-11,13H2,1-2H3,(H,33,36)(H,34,35)/t19-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide?
N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide has a molecular weight of 521.49 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-(2,3,4,5,6-pentafluorophenyl)propan-2-yl]-3-methylbenzamide is sourced from PubChem (CID 23648331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).