[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H33F3N2O — CID 118734572

IUPAC[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccccc32)C1
InChIInChI=1S/C28H33F3N2O/c1-18(2)27(13-11-23(16-27)32-25-10-8-20-5-3-4-6-24(20)25)26(34)33-14-12-19-7-9-22(28(29,30)31)15-21(19)17-33/h3-7,9,15,18,23,25,32H,8,10-14,16-17H2,1-2H3/t23-,25?,27+/m1/s1
InChIKeyUWLFDJDQKPSFNN-JBGVBMOJSA-N
MW470.58 g/mol
LogP6.06
Rot. Bonds4

About [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734572) has the molecular formula C28H33F3N2O and a molecular weight of 470.58 g/mol. Its IUPAC name is [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734572
Molecular FormulaC28H33F3N2O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC Name[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccccc32)C1
InChIInChI=1S/C28H33F3N2O/c1-18(2)27(13-11-23(16-27)32-25-10-8-20-5-3-4-6-24(20)25)26(34)33-14-12-19-7-9-22(28(29,30)31)15-21(19)17-33/h3-7,9,15,18,23,25,32H,8,10-14,16-17H2,1-2H3/t23-,25?,27+/m1/s1
InChIKeyUWLFDJDQKPSFNN-JBGVBMOJSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

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Related Compounds

CCR2 Antagonist
CID 44454820
trans-(1S,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 44425645
trans-(1R,3R)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-(2-methylpropyl)-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425647
trans-(1S,3R)-1-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[(1S,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 44425652
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-yl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)cyclopentane-1-carboxamide
CID 11295434
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44415880
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclobutyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44416138
N-(3,5-bis(trifluoromethyl)benzyl)-3-(4-phenylpiperidin-1-yl)cyclopentanecarboxamide
CID 44423281
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-spiro[indene-1,4'-piperidine]-1'-ylcyclopentane-1-carboxamide
CID 44423282
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-methyl-3-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]cyclopentane-1-carboxamide
CID 11606411
cis-(1S,3R)-N-(3,5-bis(trifluoromethyl)benzyl)-3-(4-phenylpiperidin-1-yl)cyclopentanecarboxamide
CID 16720313
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-cyclopropyl-4-[(1R,3'R)-3'-methylspiro[indene-1,4'-piperidine]-1'-yl]butanamide
CID 44415899

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734572) is [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](NC2CCc3ccccc32)C1.
What is the InChIKey of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is UWLFDJDQKPSFNN-JBGVBMOJSA-N. The full InChI is InChI=1S/C28H33F3N2O/c1-18(2)27(13-11-23(16-27)32-25-10-8-20-5-3-4-6-24(20)25)26(34)33-14-12-19-7-9-22(28(29,30)31)15-21(19)17-33/h3-7,9,15,18,23,25,32H,8,10-14,16-17H2,1-2H3/t23-,25?,27+/m1/s1.
What are the key properties of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 470.58 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118734572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).