4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline

C26H29F3N2 — CID 59487184

IUPAC4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline
SMILESC[C@H]1CN(C2CCC(c3ccc(N)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C26H29F3N2/c1-17-16-31(13-12-25(17)11-10-18-4-2-3-5-23(18)25)21-8-6-19(14-21)22-9-7-20(30)15-24(22)26(27,28)29/h2-5,7,9-11,15,17,19,21H,6,8,12-14,16,30H2,1H3/t17-,19?,21?,25?/m0/s1
InChIKeyHOEJBZXUUMRSOB-UNIYYIQRSA-N
MW426.53 g/mol
LogP6.23
Rot. Bonds2

About 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline

4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline (PubChem CID 59487184) has the molecular formula C26H29F3N2 and a molecular weight of 426.53 g/mol. Its IUPAC name is 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline
PubChem CID59487184
Molecular FormulaC26H29F3N2
Molecular Weight426.53 g/mol
Exact Mass426.23
IUPAC Name4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline
SMILESC[C@H]1CN(C2CCC(c3ccc(N)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12
InChIInChI=1S/C26H29F3N2/c1-17-16-31(13-12-25(17)11-10-18-4-2-3-5-23(18)25)21-8-6-19(14-21)22-9-7-20(30)15-24(22)26(27,28)29/h2-5,7,9-11,15,17,19,21H,6,8,12-14,16,30H2,1H3/t17-,19?,21?,25?/m0/s1
InChIKeyHOEJBZXUUMRSOB-UNIYYIQRSA-N
XLogP6.23
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline (CID 59487184) is 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline is C[C@H]1CN(C2CCC(c3ccc(N)cc3C(F)(F)F)C2)CCC12C=Cc1ccccc12.
What is the InChIKey of 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
The InChIKey is HOEJBZXUUMRSOB-UNIYYIQRSA-N. The full InChI is InChI=1S/C26H29F3N2/c1-17-16-31(13-12-25(17)11-10-18-4-2-3-5-23(18)25)21-8-6-19(14-21)22-9-7-20(30)15-24(22)26(27,28)29/h2-5,7,9-11,15,17,19,21H,6,8,12-14,16,30H2,1H3/t17-,19?,21?,25?/m0/s1.
What are the key properties of 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline?
4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline has a molecular weight of 426.53 g/mol, XLogP of 6.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 59487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).