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

C31H29F6N3O — CID 58913440

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-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)c1cccnc1
InChIInChI=1S/C31H29F6N3O/c32-30(33,34)24-16-21(17-25(18-24)31(35,36)37)19-39-28(41)26(23-5-3-12-38-20-23)8-13-40-14-10-29(11-15-40)9-7-22-4-1-2-6-27(22)29/h1-7,9,12,16-18,20,26H,8,10-11,13-15,19H2,(H,39,41)
InChIKeyXHZTYKKUZOXSNC-UHFFFAOYSA-N
MW573.58 g/mol
LogP6.97
Rot. Bonds7

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide (PubChem CID 58913440) has the molecular formula C31H29F6N3O and a molecular weight of 573.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
PubChem CID58913440
Molecular FormulaC31H29F6N3O
Molecular Weight573.58 g/mol
Exact Mass573.22
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-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)c1cccnc1
InChIInChI=1S/C31H29F6N3O/c32-30(33,34)24-16-21(17-25(18-24)31(35,36)37)19-39-28(41)26(23-5-3-12-38-20-23)8-13-40-14-10-29(11-15-40)9-7-22-4-1-2-6-27(22)29/h1-7,9,12,16-18,20,26H,8,10-11,13-15,19H2,(H,39,41)
InChIKeyXHZTYKKUZOXSNC-UHFFFAOYSA-N
XLogP6.97
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.58
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide
CID 58913245
(2S)-N-[(3,5-dichlorophenyl)methyl]-4-spiro[indene-1,4'-piperidine]-1'-yl-2-thiophen-3-ylbutanamide
CID 58913262
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]-2-(3,4-dichlorophenyl)-4-(4-hydroxypiperidin-1-yl)butanamide
CID 23567643
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-4-(3-methyl-4-phenylpiperazin-1-yl)butanamide
CID 11844083
N-[[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]methyl]-2-phenyl-4-spiro[indene-1,4'-piperidine]-1'-yloxolane-2-carboxamide
CID 70895572
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942344
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]-2-(4-fluorophenyl)-4-(6-methoxyspiro[3,4-dihydroisochromene-1,4'-piperidine]-1'-yl)butanamide
CID 122181152
4-spiro[indene-1,4'-piperidine]-1'-yl-2-(1,3-thiazol-4-yl)-N-[(E,2E)-4-(trifluoromethyl)-2-[2-(trifluoromethyl)prop-2-enylidene]hex-3-enyl]butanamide
CID 142892731
4-(6-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-2-(4-fluorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 59763424
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(methylideneamino)-2-[2-(4-phenylpiperidin-1-yl)ethyl]but-3-enamide
CID 142892638

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide (CID 58913440) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-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)c1cccnc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
The InChIKey is XHZTYKKUZOXSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O/c32-30(33,34)24-16-21(17-25(18-24)31(35,36)37)19-39-28(41)26(23-5-3-12-38-20-23)8-13-40-14-10-29(11-15-40)9-7-22-4-1-2-6-27(22)29/h1-7,9,12,16-18,20,26H,8,10-11,13-15,19H2,(H,39,41).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide has a molecular weight of 573.58 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-pyridin-3-yl-4-spiro[indene-1,4'-piperidine]-1'-ylbutanamide is sourced from PubChem (CID 58913440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).