(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine

C25H18Cl2F3N3O — CID 143887523

IUPAC(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESC[C@@H](NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18Cl2F3N3O/c1-14(15-4-2-5-16(10-15)25(28,29)30)32-24(23-13-34-23)18-6-3-7-22-19(18)12-31-33(22)17-8-9-20(26)21(27)11-17/h2-12,14,32H,13H2,1H3/t14-/m1/s1
InChIKeyZYCBFRNDJYKKJU-CQSZACIVSA-N
MW504.34 g/mol
LogP7.40
Rot. Bonds5

About (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine

(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 143887523) has the molecular formula C25H18Cl2F3N3O and a molecular weight of 504.34 g/mol. Its IUPAC name is (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID143887523
Molecular FormulaC25H18Cl2F3N3O
Molecular Weight504.34 g/mol
Exact Mass503.08
IUPAC Name(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESC[C@@H](NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18Cl2F3N3O/c1-14(15-4-2-5-16(10-15)25(28,29)30)32-24(23-13-34-23)18-6-3-7-22-19(18)12-31-33(22)17-8-9-20(26)21(27)11-17/h2-12,14,32H,13H2,1H3/t14-/m1/s1
InChIKeyZYCBFRNDJYKKJU-CQSZACIVSA-N
XLogP7.40
TPSA42.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.34
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-phenylethanamine
CID 143887607
1-(3,4-dichlorophenyl)indazole-4-carboxylic acid;[3-(trifluoromethyl)phenyl]methylazanide
CID 162076210
2-chloro-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyridine-3-carboxamide
CID 78778446
(Z)-1-(1-phenylindazol-4-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]prop-1-en-1-amine
CID 70952330
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 55715513
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
2-morpholin-4-yl-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-1,3-thiazole-5-carboxamide
CID 166372591
(4-chloro-1-propan-2-ylpyrazol-5-yl)-[3-(trifluoromethyl)phenyl]methanol
CID 114635032
5-chloro-2-fluoro-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 25444134
3-(4-oxocinnolin-1-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 51254932
5-[(butanoylamino)methyl]-2-chloro-N-[1-[4-(trifluoromethyl)phenyl]indazol-4-yl]benzamide
CID 168968124
2-(2-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42907102

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 143887523) is (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine is C[C@@H](NC(=C1CO1)c1cccc2c1cnn2-c1ccc(Cl)c(Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZYCBFRNDJYKKJU-CQSZACIVSA-N. The full InChI is InChI=1S/C25H18Cl2F3N3O/c1-14(15-4-2-5-16(10-15)25(28,29)30)32-24(23-13-34-23)18-6-3-7-22-19(18)12-31-33(22)17-8-9-20(26)21(27)11-17/h2-12,14,32H,13H2,1H3/t14-/m1/s1.
What are the key properties of (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine?
(1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 504.34 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[1-(3,4-dichlorophenyl)indazol-4-yl]-(oxiran-2-ylidene)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 143887523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).