2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane

C36H42Cl3F3N2O — CID 165144720

IUPAC2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane
SMILESC#Cc1ccc(C(=C)Nc2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c(C)c1.CC.CC.CC(C)(F)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H17Cl3N2O.C11H13F3.2C2H6/c1-4-14-5-7-16(12(2)9-14)13(3)25-19-10-15(6-8-18(19)22)26-20(27)17-11-21(17,23)24;1-10(2,12)8-5-4-6-9(7-8)11(3,13)14;2*1-2/h1,5-10,17,25H,3,11H2,2H3,(H,26,27);4-7H,1-3H3;2*1-2H3
InChIKeyKEDKZCHIKAORAM-UHFFFAOYSA-N
MW682.10 g/mol
LogP11.90
Rot. Bonds7

About 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane

2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane (PubChem CID 165144720) has the molecular formula C36H42Cl3F3N2O and a molecular weight of 682.10 g/mol. Its IUPAC name is 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane.

Molecular Properties

Compound Name2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane
PubChem CID165144720
Molecular FormulaC36H42Cl3F3N2O
Molecular Weight682.10 g/mol
Exact Mass680.23
IUPAC Name2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane
SMILESC#Cc1ccc(C(=C)Nc2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c(C)c1.CC.CC.CC(C)(F)c1cccc(C(C)(F)F)c1
InChIInChI=1S/C21H17Cl3N2O.C11H13F3.2C2H6/c1-4-14-5-7-16(12(2)9-14)13(3)25-19-10-15(6-8-18(19)22)26-20(27)17-11-21(17,23)24;1-10(2,12)8-5-4-6-9(7-8)11(3,13)14;2*1-2/h1,5-10,17,25H,3,11H2,2H3,(H,26,27);4-7H,1-3H3;2*1-2H3
InChIKeyKEDKZCHIKAORAM-UHFFFAOYSA-N
XLogP11.90
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.10
LogP ≤ 511.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane?
The IUPAC name of 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane (CID 165144720) is 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane.
What is the SMILES notation for 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane?
The canonical SMILES for 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane is C#Cc1ccc(C(=C)Nc2cc(NC(=O)C3CC3(Cl)Cl)ccc2Cl)c(C)c1.CC.CC.CC(C)(F)c1cccc(C(C)(F)F)c1.
What is the InChIKey of 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane?
The InChIKey is KEDKZCHIKAORAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O.C11H13F3.2C2H6/c1-4-14-5-7-16(12(2)9-14)13(3)25-19-10-15(6-8-18(19)22)26-20(27)17-11-21(17,23)24;1-10(2,12)8-5-4-6-9(7-8)11(3,13)14;2*1-2/h1,5-10,17,25H,3,11H2,2H3,(H,26,27);4-7H,1-3H3;2*1-2H3.
What are the key properties of 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane?
2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane has a molecular weight of 682.10 g/mol, XLogP of 11.90, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-[4-chloro-3-[1-(4-ethynyl-2-methylphenyl)ethenylamino]phenyl]cyclopropane-1-carboxamide;1-(1,1-difluoroethyl)-3-(2-fluoropropan-2-yl)benzene;ethane is sourced from PubChem (CID 165144720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).