N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

C21H19Cl3FN3O2 — CID 122697273

IUPACN-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=N[C@H]1[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)CCN1c1ccc(CNC(=O)C2CC2)c(F)c1
InChIInChI=1S/C21H19Cl3FN3O2/c22-16-7-13(8-17(23)19(16)24)15-5-6-28(20(15)27-30)14-4-3-12(18(25)9-14)10-26-21(29)11-1-2-11/h3-4,7-9,11,15,20H,1-2,5-6,10H2,(H,26,29)/t15-,20-/m1/s1
InChIKeyUYNMWBPUKIRIMX-FOIQADDNSA-N
MW470.76 g/mol
LogP5.90
Rot. Bonds6

About N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide

N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 122697273) has the molecular formula C21H19Cl3FN3O2 and a molecular weight of 470.76 g/mol. Its IUPAC name is N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID122697273
Molecular FormulaC21H19Cl3FN3O2
Molecular Weight470.76 g/mol
Exact Mass469.05
IUPAC NameN-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
SMILESO=N[C@H]1[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)CCN1c1ccc(CNC(=O)C2CC2)c(F)c1
InChIInChI=1S/C21H19Cl3FN3O2/c22-16-7-13(8-17(23)19(16)24)15-5-6-28(20(15)27-30)14-4-3-12(18(25)9-14)10-26-21(29)11-1-2-11/h3-4,7-9,11,15,20H,1-2,5-6,10H2,(H,26,29)/t15-,20-/m1/s1
InChIKeyUYNMWBPUKIRIMX-FOIQADDNSA-N
XLogP5.90
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.76
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[[2-fluoro-4-[(3S)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 122697279
1-[(4-chloro-2-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 99827159
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
N-[[2-fluoro-4-[(3R)-3-(3,4,5-trichlorocyclohexa-2,4-dien-1-yl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide
CID 162597536
N-[(2-chloro-4-fluorophenyl)methyl]-1-(cyclopentanecarbonyl)piperidine-4-carboxamide
CID 72887342
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-ethylphenyl]methyl]cyclopropanecarboxamide
CID 121440440
N-[(2-chloro-4-fluorophenyl)methyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 3236011
1-[(2,4-dichlorophenyl)methylsulfonyl]-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53283175
4-N-cyclopropyl-1-N-[(2-fluorophenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 109144675
N-[(4-carbamothioyl-2-fluorophenyl)methyl]cyclopentanecarboxamide
CID 63359331
3-chloro-4-[(cyclopropanecarbonylamino)methyl]-N-hydroxybenzenecarboximidoyl chloride
CID 87302947

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide (CID 122697273) is N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is O=N[C@H]1[C@@H](c2cc(Cl)c(Cl)c(Cl)c2)CCN1c1ccc(CNC(=O)C2CC2)c(F)c1.
What is the InChIKey of N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is UYNMWBPUKIRIMX-FOIQADDNSA-N. The full InChI is InChI=1S/C21H19Cl3FN3O2/c22-16-7-13(8-17(23)19(16)24)15-5-6-28(20(15)27-30)14-4-3-12(18(25)9-14)10-26-21(29)11-1-2-11/h3-4,7-9,11,15,20H,1-2,5-6,10H2,(H,26,29)/t15-,20-/m1/s1.
What are the key properties of N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide?
N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 470.76 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-[(2S,3R)-2-nitroso-3-(3,4,5-trichlorophenyl)pyrrolidin-1-yl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 122697273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).