N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid

C24H24F9N3O5 — CID 44968111

IUPACN-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1ccc(NC(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F6N3O3.C2HF3O2/c1-31(2)13-3-12-29-18(32)14-6-10-17(11-7-14)30-19(33)15-4-8-16(9-5-15)20(34,21(23,24)25)22(26,27)28;3-2(4,5)1(6)7/h4-11,34H,3,12-13H2,1-2H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeySFWSZRIGINUCRH-UHFFFAOYSA-N
MW605.45 g/mol
LogP4.57
Rot. Bonds8

About N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid

N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 44968111) has the molecular formula C24H24F9N3O5 and a molecular weight of 605.45 g/mol. Its IUPAC name is N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID44968111
Molecular FormulaC24H24F9N3O5
Molecular Weight605.45 g/mol
Exact Mass605.16
IUPAC NameN-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCNC(=O)c1ccc(NC(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23F6N3O3.C2HF3O2/c1-31(2)13-3-12-29-18(32)14-6-10-17(11-7-14)30-19(33)15-4-8-16(9-5-15)20(34,21(23,24)25)22(26,27)28;3-2(4,5)1(6)7/h4-11,34H,3,12-13H2,1-2H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeySFWSZRIGINUCRH-UHFFFAOYSA-N
XLogP4.57
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.45
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-N-[3-(dimethylamino)propyl]-3-N-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053461
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
4-[3-(dimethylamino)propylcarbamoyl]benzoic acid;hydrochloride
CID 163333032
4-tert-butyl-N-[3-(dimethylamino)propyl]benzamide
CID 4156706
1-[3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 108896244
2-N-[3-(dimethylamino)propyl]-4-N-[4-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109084104
N-[3-(dimethylamino)propyl]-4-fluorobenzamide
CID 2249894
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
1-N-[2-(dimethylamino)ethyl]-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109045807
5-N-(4-acetamidophenyl)-3-N-[3-(dimethylamino)propyl]pyridine-3,5-dicarboxamide
CID 109104366
4-(dimethylamino)-N-[3-(dimethylamino)propyl]benzamide
CID 3978888
N-[3-(dimethylamino)propyl]-4-(4-methylphenyl)benzamide
CID 162362191

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 44968111) is N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid is CN(C)CCCNC(=O)c1ccc(NC(=O)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SFWSZRIGINUCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6N3O3.C2HF3O2/c1-31(2)13-3-12-29-18(32)14-6-10-17(11-7-14)30-19(33)15-4-8-16(9-5-15)20(34,21(23,24)25)22(26,27)28;3-2(4,5)1(6)7/h4-11,34H,3,12-13H2,1-2H3,(H,29,32)(H,30,33);(H,6,7).
What are the key properties of N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid?
N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 605.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dimethylamino)propylcarbamoyl]phenyl]-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44968111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).