3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide

C21H24ClF3N2O3 — CID 46426381

IUPAC3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)cc1OCC
InChIInChI=1S/C21H24ClF3N2O3/c1-5-9-30-19-16(22)10-13(11-18(19)29-6-2)20(28)26-17-8-7-14(27(3)4)12-15(17)21(23,24)25/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,28)
InChIKeyMRSYPJQZZWVOGG-UHFFFAOYSA-N
MW444.88 g/mol
LogP5.86
Rot. Bonds8

About 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide

3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide (PubChem CID 46426381) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide.

Molecular Properties

Compound Name3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide
PubChem CID46426381
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Name3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide
SMILESCCCOc1c(Cl)cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)cc1OCC
InChIInChI=1S/C21H24ClF3N2O3/c1-5-9-30-19-16(22)10-13(11-18(19)29-6-2)20(28)26-17-8-7-14(27(3)4)12-15(17)21(23,24)25/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,28)
InChIKeyMRSYPJQZZWVOGG-UHFFFAOYSA-N
XLogP5.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.88
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dichloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 55864931
3-chloro-N-(5-chloro-2,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26877166
3-chloro-5-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-4-propoxybenzamide
CID 55658078
5-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 43068414
S-[4-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529828
3-chloro-5-methoxy-N-[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]-4-propoxybenzamide
CID 60575096
3-chloro-N-(5-chloro-2-pyridinyl)-5-ethoxy-4-propoxybenzamide
CID 34135714
3-chloro-N-[2,6-di(propan-2-yl)phenyl]-5-ethoxy-4-propoxybenzamide
CID 18224809
3-chloro-5-ethoxy-N-(4-ethoxy-3-methoxyphenyl)-4-propoxybenzamide
CID 9102560
3-chloro-N-(3,4-dimethoxyphenyl)-5-ethoxy-4-propoxybenzamide
CID 26694948
3-chloro-4,5-diethoxy-N-(2-ethylphenyl)benzamide
CID 5217703
3-chloro-5-ethoxy-N-[3-(propanoylamino)phenyl]-4-propoxybenzamide
CID 38024353

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide?
The IUPAC name of 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide (CID 46426381) is 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide.
What is the SMILES notation for 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide?
The canonical SMILES for 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide is CCCOc1c(Cl)cc(C(=O)Nc2ccc(N(C)C)cc2C(F)(F)F)cc1OCC.
What is the InChIKey of 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide?
The InChIKey is MRSYPJQZZWVOGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3/c1-5-9-30-19-16(22)10-13(11-18(19)29-6-2)20(28)26-17-8-7-14(27(3)4)12-15(17)21(23,24)25/h7-8,10-12H,5-6,9H2,1-4H3,(H,26,28).
What are the key properties of 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide?
3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide has a molecular weight of 444.88 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 46426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).