[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid

C21H22ClF3N2O6 — CID 11526047

IUPAC[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid
SMILESCN(C)CCC(OC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClF3N2O2.C2H2O4/c1-25(2)12-11-17(13-3-7-15(20)8-4-13)27-18(26)24-16-9-5-14(6-10-16)19(21,22)23;3-1(4)2(5)6/h3-10,17H,11-12H2,1-2H3,(H,24,26);(H,3,4)(H,5,6)
InChIKeyXHJINMKEMQCRCV-UHFFFAOYSA-N
MW490.86 g/mol
LogP4.76
Rot. Bonds6

About [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid

[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid (PubChem CID 11526047) has the molecular formula C21H22ClF3N2O6 and a molecular weight of 490.86 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid
PubChem CID11526047
Molecular FormulaC21H22ClF3N2O6
Molecular Weight490.86 g/mol
Exact Mass490.11
IUPAC Name[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid
SMILESCN(C)CCC(OC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H20ClF3N2O2.C2H2O4/c1-25(2)12-11-17(13-3-7-15(20)8-4-13)27-18(26)24-16-9-5-14(6-10-16)19(21,22)23;3-1(4)2(5)6/h3-10,17H,11-12H2,1-2H3,(H,24,26);(H,3,4)(H,5,6)
InChIKeyXHJINMKEMQCRCV-UHFFFAOYSA-N
XLogP4.76
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.86
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11983241
3-(4-chlorophenyl)-3-hydroxy-N-[4-(trifluoromethyl)phenyl]propanamide
CID 167840355
2-(4-chlorophenyl)-3-methyl-N-[4-(trifluoromethyl)phenyl]butanamide
CID 42909302
(2R)-N-(4-chlorophenyl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 7467575
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
propan-2-yl N-(4-chlorophenyl)carbamate
CID 16712
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] 3-methylthiophene-2-carboxylate;hydrochloride
CID 15983320
2,2,2-trifluoroethyl N-(4-chlorophenyl)carbamate
CID 9106578
1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000604
(2S)-2-[(4-chlorophenyl)carbamoyloxy]propanoic acid
CID 11042957
2-[ethyl-[(2S)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyloxy]pentanoyl]amino]acetic acid
CID 118096987
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] naphthalene-2-carboxylate
CID 11697064

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid?
The IUPAC name of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid (CID 11526047) is [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid.
What is the SMILES notation for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid?
The canonical SMILES for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid is CN(C)CCC(OC(=O)Nc1ccc(C(F)(F)F)cc1)c1ccc(Cl)cc1.O=C(O)C(=O)O.
What is the InChIKey of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid?
The InChIKey is XHJINMKEMQCRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N2O2.C2H2O4/c1-25(2)12-11-17(13-3-7-15(20)8-4-13)27-18(26)24-16-9-5-14(6-10-16)19(21,22)23;3-1(4)2(5)6/h3-10,17H,11-12H2,1-2H3,(H,24,26);(H,3,4)(H,5,6).
What are the key properties of [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid?
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid has a molecular weight of 490.86 g/mol, XLogP of 4.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-[4-(trifluoromethyl)phenyl]carbamate;oxalic acid is sourced from PubChem (CID 11526047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).