[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate

C17H11Cl5F3N3O3 — CID 163149557

IUPAC[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H11Cl5F3N3O3/c18-11-5-4-10(7-12(11)19)27-15(30)31-13(16(20,21)22)28-14(29)26-9-3-1-2-8(6-9)17(23,24)25/h1-7,13H,(H,27,30)(H2,26,28,29)/t13-/m0/s1
InChIKeyMVIUZDARTHPTEY-ZDUSSCGKSA-N
MW539.55 g/mol
LogP7.08
Rot. Bonds4

About [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate

[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate (PubChem CID 163149557) has the molecular formula C17H11Cl5F3N3O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate
PubChem CID163149557
Molecular FormulaC17H11Cl5F3N3O3
Molecular Weight539.55 g/mol
Exact Mass536.92
IUPAC Name[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C17H11Cl5F3N3O3/c18-11-5-4-10(7-12(11)19)27-15(30)31-13(16(20,21)22)28-14(29)26-9-3-1-2-8(6-9)17(23,24)25/h1-7,13H,(H,27,30)(H2,26,28,29)/t13-/m0/s1
InChIKeyMVIUZDARTHPTEY-ZDUSSCGKSA-N
XLogP7.08
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 57.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
N-(3,4-dichlorophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7922707
1-(3-chloro-4-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2632843
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
(2,4-dichlorophenyl)methyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 4162168
2-[4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]ethyl N-(3,4-dichlorophenyl)carbamate
CID 70465486
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
1-(3-ethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 878376

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate (CID 163149557) is [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate is O=C(Nc1cccc(C(F)(F)F)c1)N[C@@H](OC(=O)Nc1ccc(Cl)c(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate?
The InChIKey is MVIUZDARTHPTEY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H11Cl5F3N3O3/c18-11-5-4-10(7-12(11)19)27-15(30)31-13(16(20,21)22)28-14(29)26-9-3-1-2-8(6-9)17(23,24)25/h1-7,13H,(H,27,30)(H2,26,28,29)/t13-/m0/s1.
What are the key properties of [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate?
[(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate has a molecular weight of 539.55 g/mol, XLogP of 7.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trichloro-1-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl] N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 163149557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).