N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

C21H20ClF3N2O3 — CID 4970349

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O3/c22-17-3-2-15(10-16(17)21(23,24)25)26-20(28)12-27-5-4-13-8-18-19(9-14(13)11-27)30-7-1-6-29-18/h2-3,8-10H,1,4-7,11-12H2,(H,26,28)
InChIKeySNTFOHNRSANLNA-UHFFFAOYSA-N
MW440.85 g/mol
LogP4.52
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (PubChem CID 4970349) has the molecular formula C21H20ClF3N2O3 and a molecular weight of 440.85 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
PubChem CID4970349
Molecular FormulaC21H20ClF3N2O3
Molecular Weight440.85 g/mol
Exact Mass440.11
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
SMILESO=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H20ClF3N2O3/c22-17-3-2-15(10-16(17)21(23,24)25)26-20(28)12-27-5-4-13-8-18-19(9-14(13)11-27)30-7-1-6-29-18/h2-3,8-10H,1,4-7,11-12H2,(H,26,28)
InChIKeySNTFOHNRSANLNA-UHFFFAOYSA-N
XLogP4.52
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4893288
N-(5-chloro-2-cyanophenyl)-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide
CID 4897544
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(2-oxooxolan-3-yl)piperazin-1-yl]acetamide
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2-[4-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 31479408
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 78832352
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
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CID 5066273
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 60501683
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372029
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878
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CID 5090907
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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide (CID 4970349) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
The InChIKey is SNTFOHNRSANLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N2O3/c22-17-3-2-15(10-16(17)21(23,24)25)26-20(28)12-27-5-4-13-8-18-19(9-14(13)11-27)30-7-1-6-29-18/h2-3,8-10H,1,4-7,11-12H2,(H,26,28).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide has a molecular weight of 440.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl)acetamide is sourced from PubChem (CID 4970349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).