4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid

C30H29Cl2F3N2O4 — CID 10304333

IUPAC4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28Cl2N2O2.C2HF3O2/c1-18(2)32-11-9-28(10-12-32)17-34-26-8-7-24(16-25(26)28)31-27(33)20-5-3-19(4-6-20)21-13-22(29)15-23(30)14-21;3-2(4,5)1(6)7/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,31,33);(H,6,7)
InChIKeyBPXNNTSFISLMRQ-UHFFFAOYSA-N
MW609.47 g/mol
LogP7.68
Rot. Bonds4

About 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid

4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 10304333) has the molecular formula C30H29Cl2F3N2O4 and a molecular weight of 609.47 g/mol. Its IUPAC name is 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID10304333
Molecular FormulaC30H29Cl2F3N2O4
Molecular Weight609.47 g/mol
Exact Mass608.15
IUPAC Name4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H28Cl2N2O2.C2HF3O2/c1-18(2)32-11-9-28(10-12-32)17-34-26-8-7-24(16-25(26)28)31-27(33)20-5-3-19(4-6-20)21-13-22(29)15-23(30)14-21;3-2(4,5)1(6)7/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,31,33);(H,6,7)
InChIKeyBPXNNTSFISLMRQ-UHFFFAOYSA-N
XLogP7.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.47
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[3-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524318
3-chloro-N-[3-[4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524322
3-chloro-N-[3-[3-[(4-hydroxypiperidin-1-yl)methyl]-4-methoxyphenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524324
2-(5-chloro-2-fluorophenyl)-N-[4-(2,4-difluorophenoxy)-3-(4-ethoxy-1-methyl-6-oxo-3-pyridinyl)phenyl]acetamide
CID 118116438
4-(4-hydroxyphenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
CID 10187705
4-(2-chlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid
CID 10281588
3-chloro-5-fluoro-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
CID 19064700
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
CID 58787651
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-1-ylmethyl)benzoate
CID 58787656
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(piperidin-2-ylmethyl)benzoate
CID 58787692
2-[3-chloro-5-[[4-[[(2R)-5-chloro-1-ethyl-2,3-dihydroindol-2-yl]methoxy]-2,5-difluorobenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 66782289
Methyl 4-[2-[4-[[4-(4-chlorophenoxy)phenyl]amino]-1-piperidinyl]ethyl]benzoate trifluoroacetic acid salt
CID 68490385

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid (CID 10304333) is 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is CC(C)N1CCC2(CC1)COc1ccc(NC(=O)c3ccc(-c4cc(Cl)cc(Cl)c4)cc3)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BPXNNTSFISLMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O2.C2HF3O2/c1-18(2)32-11-9-28(10-12-32)17-34-26-8-7-24(16-25(26)28)31-27(33)20-5-3-19(4-6-20)21-13-22(29)15-23(30)14-21;3-2(4,5)1(6)7/h3-8,13-16,18H,9-12,17H2,1-2H3,(H,31,33);(H,6,7).
What are the key properties of 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid?
4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 609.47 g/mol, XLogP of 7.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenyl)-N-(1'-propan-2-ylspiro[2H-1-benzofuran-3,4'-piperidine]-5-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10304333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).