2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate

C21H25Cl5N2O3 — CID 70592099

IUPAC2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CCCC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1
InChIInChI=1S/C21H25Cl5N2O3/c1-27(20(30)31-12-21(24,25)26)18-10-13(22)6-5-9-17(18)28(14-7-3-2-4-8-14)19(29)15-11-16(15)23/h2-4,7-8,13,15-18H,5-6,9-12H2,1H3/t13?,15-,16-,17?,18?/m1/s1
InChIKeyXNGUUONHMRTRMC-KELKCXJOSA-N
MW530.71 g/mol
LogP6.00
Rot. Bonds5

About 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate

2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate (PubChem CID 70592099) has the molecular formula C21H25Cl5N2O3 and a molecular weight of 530.71 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate
PubChem CID70592099
Molecular FormulaC21H25Cl5N2O3
Molecular Weight530.71 g/mol
Exact Mass528.03
IUPAC Name2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate
SMILESCN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CCCC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1
InChIInChI=1S/C21H25Cl5N2O3/c1-27(20(30)31-12-21(24,25)26)18-10-13(22)6-5-9-17(18)28(14-7-3-2-4-8-14)19(29)15-11-16(15)23/h2-4,7-8,13,15-18H,5-6,9-12H2,1H3/t13?,15-,16-,17?,18?/m1/s1
InChIKeyXNGUUONHMRTRMC-KELKCXJOSA-N
XLogP6.00
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(4-fluoro-2-pyrrolidin-1-ylcycloheptyl)-N-phenylcyclopropane-1-carboxamide
CID 20556373
2-chloro-N-[4-chloro-2-(dimethylamino)cyclopentyl]-N-phenylcyclopropane-1-carboxamide
CID 20339767
1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cyclopentyl]-N-methylcarbamate
CID 20339822
2-chloro-N-[4-chloro-2-(methylamino)cycloheptyl]-N-phenylcyclopropane-1-carboxamide
CID 20343235
2-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylcyclopropane-1-carboxamide
CID 20556379
2,3-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylcyclobutane-1-carboxamide
CID 20556384
3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]propionanilide
CID 20556403
3-chloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylpropanamide
CID 20556409
2-chloro-N-[2-(dimethylamino)-4-methylcycloheptyl]-N-phenylcyclopropane-1-carboxamide
CID 20556414
1,2,2-trichloroethyl N-[2-[4-chloro-N-(3-chloropropanoyl)anilino]cycloheptyl]-N-prop-2-enylcarbamate
CID 20556427
3,4-dichloro-N-[2-(dimethylamino)cycloheptyl]-N-phenylbutanamide
CID 20556443
(E)-3-chloro-N-[4-chloro-2-(dimethylamino)cycloheptyl]-N-phenylprop-2-enamide
CID 20556470

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate?
The IUPAC name of 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate (CID 70592099) is 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate is CN(C(=O)OCC(Cl)(Cl)Cl)C1CC(Cl)CCCC1N(C(=O)[C@@H]1C[C@H]1Cl)c1ccccc1.
What is the InChIKey of 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate?
The InChIKey is XNGUUONHMRTRMC-KELKCXJOSA-N. The full InChI is InChI=1S/C21H25Cl5N2O3/c1-27(20(30)31-12-21(24,25)26)18-10-13(22)6-5-9-17(18)28(14-7-3-2-4-8-14)19(29)15-11-16(15)23/h2-4,7-8,13,15-18H,5-6,9-12H2,1H3/t13?,15-,16-,17?,18?/m1/s1.
What are the key properties of 2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate?
2,2,2-trichloroethyl N-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate has a molecular weight of 530.71 g/mol, XLogP of 6.00, 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-[6-chloro-2-(N-[(1S,2R)-2-chlorocyclopropanecarbonyl]anilino)cycloheptyl]-N-methylcarbamate is sourced from PubChem (CID 70592099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).