N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide

C34H29F6N3O3 — CID 58913245

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H29F6N3O3/c35-33(36,37)23-17-21(18-24(19-23)34(38,39)40)20-41-29(44)28(43-30(45)25-6-2-3-7-26(25)31(43)46)10-14-42-15-12-32(13-16-42)11-9-22-5-1-4-8-27(22)32/h1-9,11,17-19,28H,10,12-16,20H2,(H,41,44)
InChIKeySZRNFKNSHZUSAP-UHFFFAOYSA-N
MW641.61 g/mol
LogP6.46
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide (PubChem CID 58913245) has the molecular formula C34H29F6N3O3 and a molecular weight of 641.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
PubChem CID58913245
Molecular FormulaC34H29F6N3O3
Molecular Weight641.61 g/mol
Exact Mass641.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C34H29F6N3O3/c35-33(36,37)23-17-21(18-24(19-23)34(38,39)40)20-41-29(44)28(43-30(45)25-6-2-3-7-26(25)31(43)46)10-14-42-15-12-32(13-16-42)11-9-22-5-1-4-8-27(22)32/h1-9,11,17-19,28H,10,12-16,20H2,(H,41,44)
InChIKeySZRNFKNSHZUSAP-UHFFFAOYSA-N
XLogP6.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.61
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 58913440
(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide
CID 58913262
2-(3-spiro[indene-1,4'-piperidine]-1'-ylpropyl)isoindole-1,3-dione
CID 11530851
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-4-spiro[indene-1,4'-piperidine]-1'-yloxolane-2-carboxamide
CID 70895572
1'-(2-pyridin-4-ylethyl)spiro[indene-1,4'-piperidine];bis(2,2,2-trifluoroacetic acid)
CID 171321288
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]pyrrolidine-1-carboxamide
CID 59764733
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-ethyl-3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclobutane-1-carboxamide
CID 10415155
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942344
3,5-dimethyl-4-(2-spiro[indene-1,4'-piperidine]-1'-ylethyl)-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154890890
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 59049893

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide (CID 58913245) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC2(C=Cc3ccccc32)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The InChIKey is SZRNFKNSHZUSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F6N3O3/c35-33(36,37)23-17-21(18-24(19-23)34(38,39)40)20-41-29(44)28(43-30(45)25-6-2-3-7-26(25)31(43)46)10-14-42-15-12-32(13-16-42)11-9-22-5-1-4-8-27(22)32/h1-9,11,17-19,28H,10,12-16,20H2,(H,41,44).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide has a molecular weight of 641.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide is sourced from PubChem (CID 58913245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).