N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide

C39H38ClF7N4O4 — CID 158157941

IUPACN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.O=C(Cc1ccccc1)NC(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F
InChIInChI=1S/C20H18F4N2O3.C19H20ClF3N2O/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);6-11H,5H2,1-4H3/b;24-11+
InChIKeyFVXOLKWUJUTXOE-CLTRZVNSSA-N
MW795.20 g/mol
LogP10.39
Rot. Bonds13

About N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide (PubChem CID 158157941) has the molecular formula C39H38ClF7N4O4 and a molecular weight of 795.20 g/mol. Its IUPAC name is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide.

Molecular Properties

Compound NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide
PubChem CID158157941
Molecular FormulaC39H38ClF7N4O4
Molecular Weight795.20 g/mol
Exact Mass794.25
IUPAC NameN'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.O=C(Cc1ccccc1)NC(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F
InChIInChI=1S/C20H18F4N2O3.C19H20ClF3N2O/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);6-11H,5H2,1-4H3/b;24-11+
InChIKeyFVXOLKWUJUTXOE-CLTRZVNSSA-N
XLogP10.39
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.20
LogP ≤ 510.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-ethyl-N'-[4-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 158692390
N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]-2-phenylacetamide
CID 135515530
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-5-methoxy-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 135346369
N-[(Z)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;2-phenyl-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
CID 135520546
N-[(E)-N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide;6-iodo-2-propoxy-3-propylquinazolin-4-one
CID 135431748
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylbenzenecarboximidamide
CID 175877172
2-cyclohexa-1,5-dien-3-yn-1-yl-N-[(Z)-N-(cyclopropylmethoxy)-C-[2,3-difluoro-6-(trifluoromethyl)phenyl]carbonimidoyl]acetamide
CID 137100440
N,N-bis[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-3-oxo-2,4-diphenylbutanamide
CID 173057449
N'-[4-[2-[2-(difluoromethoxy)phenyl]acetyl]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 163372361
N-[(Z)-N-(cyclopropylmethoxy)-C-[6-fluoro-3,5-dimethyl-2-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]carbonimidoyl]-2-phenylacetamide
CID 142889486
N-ethyl-N'-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-methylmethanimidamide
CID 58214447
N'-[2-chloro-4-[2-[N-(cyclopropylmethyl)-S-(trifluoromethyl)sulfonimidoyl]phenoxy]-5-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 146546094

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide?
The IUPAC name of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide (CID 158157941) is N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide.
What is the SMILES notation for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide?
The canonical SMILES for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide is CCN(C)/C=N/c1cc(C)c(Oc2ccc(Cl)c(C(F)(F)F)c2)cc1C.O=C(Cc1ccccc1)NC(=NOCC1CC1)c1c(OC(F)F)ccc(F)c1F.
What is the InChIKey of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide?
The InChIKey is FVXOLKWUJUTXOE-CLTRZVNSSA-N. The full InChI is InChI=1S/C20H18F4N2O3.C19H20ClF3N2O/c21-14-8-9-15(29-20(23)24)17(18(14)22)19(26-28-11-13-6-7-13)25-16(27)10-12-4-2-1-3-5-12;1-5-25(4)11-24-17-8-13(3)18(9-12(17)2)26-14-6-7-16(20)15(10-14)19(21,22)23/h1-5,8-9,13,20H,6-7,10-11H2,(H,25,26,27);6-11H,5H2,1-4H3/b;24-11+.
What are the key properties of N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide?
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide has a molecular weight of 795.20 g/mol, XLogP of 10.39, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide;N-[N-(cyclopropylmethoxy)-C-[6-(difluoromethoxy)-2,3-difluorophenyl]carbonimidoyl]-2-phenylacetamide is sourced from PubChem (CID 158157941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).