N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

C18H17ClF3N3O5 — CID 46531589

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C18H17ClF3N3O5/c1-29-15-9-13(16(30-2)8-11(15)19)24-17(26)5-6-23-12-4-3-10(18(20,21)22)7-14(12)25(27)28/h3-4,7-9,23H,5-6H2,1-2H3,(H,24,26)
InChIKeyKOTBIJZXBUHJFZ-UHFFFAOYSA-N
MW447.80 g/mol
LogP4.72
Rot. Bonds8

About N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide

N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (PubChem CID 46531589) has the molecular formula C18H17ClF3N3O5 and a molecular weight of 447.80 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
PubChem CID46531589
Molecular FormulaC18H17ClF3N3O5
Molecular Weight447.80 g/mol
Exact Mass447.08
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
SMILESCOc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C18H17ClF3N3O5/c1-29-15-9-13(16(30-2)8-11(15)19)24-17(26)5-6-23-12-4-3-10(18(20,21)22)7-14(12)25(27)28/h3-4,7-9,23H,5-6H2,1-2H3,(H,24,26)
InChIKeyKOTBIJZXBUHJFZ-UHFFFAOYSA-N
XLogP4.72
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.80
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8967586
N-(3-nitrophenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 8966109
N-[2-(methylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119501915
N-(2-amino-2-methylpropyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 119627954
N-(1-methoxypropan-2-yl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 51265088
N-tert-butyl-4-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 46539790
N-ethyl-4-methyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 55782763
3-(tert-butylamino)-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 60850759
methyl 2-[(2-methoxy-2-oxoethyl)-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoyl]amino]acetate
CID 56580563
N-[2-(ethylamino)ethyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide;hydrochloride
CID 119506796
2,2-dimethyl-3-[3-[2-nitro-4-(trifluoromethyl)anilino]propanoylamino]propanamide
CID 60557990
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide (CID 46531589) is N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is COc1cc(NC(=O)CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
The InChIKey is KOTBIJZXBUHJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N3O5/c1-29-15-9-13(16(30-2)8-11(15)19)24-17(26)5-6-23-12-4-3-10(18(20,21)22)7-14(12)25(27)28/h3-4,7-9,23H,5-6H2,1-2H3,(H,24,26).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide?
N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide has a molecular weight of 447.80 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 46531589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).