2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate

C19H21Cl5N2O3 — CID 70601169

IUPAC2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1
InChIInChI=1S/C19H21Cl5N2O3/c1-25(18(28)29-10-19(22,23)24)15-7-11(20)8-16(15)26(12-5-3-2-4-6-12)17(27)13-9-14(13)21/h2-6,11,13-16H,7-10H2,1H3/t11?,13-,14-,15?,16?/m1/s1
InChIKeyLPYZUKLOLHLNCR-CXRKTISFSA-N
MW502.65 g/mol
LogP5.22
Rot. Bonds5

About 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate

2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate (PubChem CID 70601169) has the molecular formula C19H21Cl5N2O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate
PubChem CID70601169
Molecular FormulaC19H21Cl5N2O3
Molecular Weight502.65 g/mol
Exact Mass500.00
IUPAC Name2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1
InChIInChI=1S/C19H21Cl5N2O3/c1-25(18(28)29-10-19(22,23)24)15-7-11(20)8-16(15)26(12-5-3-2-4-6-12)17(27)13-9-14(13)21/h2-6,11,13-16H,7-10H2,1H3/t11?,13-,14-,15?,16?/m1/s1
InChIKeyLPYZUKLOLHLNCR-CXRKTISFSA-N
XLogP5.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate (CID 70601169) is 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate is CN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate?
The InChIKey is LPYZUKLOLHLNCR-CXRKTISFSA-N. The full InChI is InChI=1S/C19H21Cl5N2O3/c1-25(18(28)29-10-19(22,23)24)15-7-11(20)8-16(15)26(12-5-3-2-4-6-12)17(27)13-9-14(13)21/h2-6,11,13-16H,7-10H2,1H3/t11?,13-,14-,15?,16?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate has a molecular weight of 502.65 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-[4-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 70601169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).