N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide

C33H39ClF5N2O3+ — CID 162596255

IUPACN-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide
SMILESCC1(C)CCC(CCC2=[N+]=CC(C(=O)N(CC(=O)c3c(Cl)cccc3OC(F)F)C3C[C@@H]4[C@H](C3)C4(C)C)=C2C(F)(F)F)CC1
InChIInChI=1S/C33H39ClF5N2O3/c1-31(2)12-10-18(11-13-31)8-9-24-28(33(37,38)39)20(16-40-24)29(43)41(19-14-21-22(15-19)32(21,3)4)17-25(42)27-23(34)6-5-7-26(27)44-30(35)36/h5-7,16,18-19,21-22,30H,8-15,17H2,1-4H3/q+1/t19?,21-,22+
InChIKeyJBVNTFYLEXAGCA-XDNSSPFJSA-N
MW642.13 g/mol
LogP7.84
Rot. Bonds10

About N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide

N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide (PubChem CID 162596255) has the molecular formula C33H39ClF5N2O3+ and a molecular weight of 642.13 g/mol. Its IUPAC name is N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide
PubChem CID162596255
Molecular FormulaC33H39ClF5N2O3+
Molecular Weight642.13 g/mol
Exact Mass641.26
IUPAC NameN-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide
SMILESCC1(C)CCC(CCC2=[N+]=CC(C(=O)N(CC(=O)c3c(Cl)cccc3OC(F)F)C3C[C@@H]4[C@H](C3)C4(C)C)=C2C(F)(F)F)CC1
InChIInChI=1S/C33H39ClF5N2O3/c1-31(2)12-10-18(11-13-31)8-9-24-28(33(37,38)39)20(16-40-24)29(43)41(19-14-21-22(15-19)32(21,3)4)17-25(42)27-23(34)6-5-7-26(27)44-30(35)36/h5-7,16,18-19,21-22,30H,8-15,17H2,1-4H3/q+1/t19?,21-,22+
InChIKeyJBVNTFYLEXAGCA-XDNSSPFJSA-N
XLogP7.84
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.13
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide with MolForge

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Related Compounds

2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]acetic acid
CID 118382902
(2S)-2-[3-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1S,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclobutyl]propanoic acid
CID 140689014
4-[4-[[2-[2-chloro-6-(trifluoromethyl)phenyl]-2-oxoethyl]-(6,6-dimethyl-3-bicyclo[3.1.0]hexanyl)carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383821
4-[4-[[2-(2-chloro-6-methoxyphenyl)-2-oxoethyl]-[(4,4-dimethylcyclohexyl)methyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383421
4-[4-[[2-(2,6-dichloro-4-methylphenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclohexane-1-carboxylic acid
CID 118383139
4-[4-[[2-(2,6-dichlorophenyl)-2-oxoethyl]-[(1R)-2,2-dimethylcyclobutyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118383792
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-2-(difluoromethoxy)-N-methylbenzamide
CID 16546518
3-[2-chloro-6-(difluoromethoxy)phenyl]-5-cyclopropyl-1,2-oxazole-4-carbonyl chloride
CID 134284467
N-cyclopropyl-2-(difluoromethoxy)-N-(2-hydroxyethyl)benzamide
CID 43576922
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
(1-aminocyclopropyl)-(2-chloro-6-methoxyphenyl)methanone
CID 130730363
4-[5-[[2-(2,6-dichloro-4-methoxyphenyl)-2-oxoethyl]-(4,4-dimethylcyclohexyl)carbamoyl]-4-(1,1-difluoroprop-2-enyl)-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 162569888

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide?
The IUPAC name of N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide (CID 162596255) is N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide is CC1(C)CCC(CCC2=[N+]=CC(C(=O)N(CC(=O)c3c(Cl)cccc3OC(F)F)C3C[C@@H]4[C@H](C3)C4(C)C)=C2C(F)(F)F)CC1.
What is the InChIKey of N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide?
The InChIKey is JBVNTFYLEXAGCA-XDNSSPFJSA-N. The full InChI is InChI=1S/C33H39ClF5N2O3/c1-31(2)12-10-18(11-13-31)8-9-24-28(33(37,38)39)20(16-40-24)29(43)41(19-14-21-22(15-19)32(21,3)4)17-25(42)27-23(34)6-5-7-26(27)44-30(35)36/h5-7,16,18-19,21-22,30H,8-15,17H2,1-4H3/q+1/t19?,21-,22+.
What are the key properties of N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide?
N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide has a molecular weight of 642.13 g/mol, XLogP of 7.84, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-chloro-6-(difluoromethoxy)phenyl]-2-oxoethyl]-N-[(1S,5R)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]-5-[2-(4,4-dimethylcyclohexyl)ethyl]-4-(trifluoromethyl)pyrrol-1-ium-3-carboxamide is sourced from PubChem (CID 162596255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).