trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate

C18H15Cl4NO3 — CID 162419377

IUPACtrans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCOc1cccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccc(Cl)nc2)c1
InChIInChI=1S/C18H15Cl4NO3/c1-25-13-4-2-3-12(7-13)17(16(24)26-10-18(20,21)22)8-14(17)11-5-6-15(19)23-9-11/h2-7,9,14H,8,10H2,1H3/t14-,17-/m1/s1
InChIKeyQFVSFAISMIERJK-RHSMWYFYSA-N
MW435.13 g/mol
LogP5.08
Rot. Bonds5

About trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate

trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate (PubChem CID 162419377) has the molecular formula C18H15Cl4NO3 and a molecular weight of 435.13 g/mol. Its IUPAC name is trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
PubChem CID162419377
Molecular FormulaC18H15Cl4NO3
Molecular Weight435.13 g/mol
Exact Mass432.98
IUPAC Nametrans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
SMILESCOc1cccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccc(Cl)nc2)c1
InChIInChI=1S/C18H15Cl4NO3/c1-25-13-4-2-3-12(7-13)17(16(24)26-10-18(20,21)22)8-14(17)11-5-6-15(19)23-9-11/h2-7,9,14H,8,10H2,1H3/t14-,17-/m1/s1
InChIKeyQFVSFAISMIERJK-RHSMWYFYSA-N
XLogP5.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.13
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

trans-2,2,2-trichloroethyl (1S,2R)-1-(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 154715636
N-(6-amino-3-pyridinyl)-1-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 119515549
diethyl 1-(3-chlorophenyl)cyclopropane-1,2-dicarboxylate
CID 12719751
(6-chloro-3-pyridinyl)-[(2S)-4-[(3-methoxyphenyl)methyl]-2-methylpiperazin-1-yl]methanone
CID 16671311
(4-chlorophenyl)-[3-ethyl-5-hydroxy-5-(3-methoxyphenyl)-4H-pyrazol-1-yl]methanone
CID 3343939
cis-(1S,2R)-N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 98771169
ethyl 2-(3-methoxyphenyl)oxirane-2-carboxylate
CID 174756675
2-(3-methoxyphenyl)-2-methylcyclopropan-1-amine
CID 62389909
1-(3-methoxyphenyl)adamantane
CID 54036220
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
N-(3-chloro-2-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 126811063
ethane;3-hydroxy-3-(3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 143857791

Frequently Asked Questions

What is the IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate (CID 162419377) is trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate is COc1cccc([C@]2(C(=O)OCC(Cl)(Cl)Cl)C[C@@H]2c2ccc(Cl)nc2)c1.
What is the InChIKey of trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate?
The InChIKey is QFVSFAISMIERJK-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H15Cl4NO3/c1-25-13-4-2-3-12(7-13)17(16(24)26-10-18(20,21)22)8-14(17)11-5-6-15(19)23-9-11/h2-7,9,14H,8,10H2,1H3/t14-,17-/m1/s1.
What are the key properties of trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate?
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate has a molecular weight of 435.13 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 162419377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).