[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C29H32F6N2O — CID 118734580

IUPAC[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[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](NC2CCc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C29H32F6N2O/c1-17(2)27(26(38)37-12-10-18-3-5-21(28(30,31)32)14-20(18)16-37)11-9-23(15-27)36-25-8-4-19-13-22(29(33,34)35)6-7-24(19)25/h3,5-7,13-14,17,23,25,36H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
InChIKeyAONRERQBBIHFMX-JBGVBMOJSA-N
MW538.58 g/mol
LogP7.08
Rot. Bonds4

About [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 118734580) has the molecular formula C29H32F6N2O and a molecular weight of 538.58 g/mol. Its IUPAC name is [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID118734580
Molecular FormulaC29H32F6N2O
Molecular Weight538.58 g/mol
Exact Mass538.24
IUPAC Name[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[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](NC2CCc3cc(C(F)(F)F)ccc32)C1
InChIInChI=1S/C29H32F6N2O/c1-17(2)27(26(38)37-12-10-18-3-5-21(28(30,31)32)14-20(18)16-37)11-9-23(15-27)36-25-8-4-19-13-22(29(33,34)35)6-7-24(19)25/h3,5-7,13-14,17,23,25,36H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1
InChIKeyAONRERQBBIHFMX-JBGVBMOJSA-N
XLogP7.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[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
(1S,3R)-3-(benzylamino)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-propan-2-ylcyclopentane-1-carboxamide
CID 11397616
(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
(2R)-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-2-methyl-4-{spiro[indene-1,4''-piperidine]-1''-yl}butanamide
CID 44415939
(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
CCR2 antagonist 1
CID 73334813

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 118734580) is [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[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](NC2CCc3cc(C(F)(F)F)ccc32)C1.
What is the InChIKey of [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is AONRERQBBIHFMX-JBGVBMOJSA-N. The full InChI is InChI=1S/C29H32F6N2O/c1-17(2)27(26(38)37-12-10-18-3-5-21(28(30,31)32)14-20(18)16-37)11-9-23(15-27)36-25-8-4-19-13-22(29(33,34)35)6-7-24(19)25/h3,5-7,13-14,17,23,25,36H,4,8-12,15-16H2,1-2H3/t23-,25?,27+/m1/s1.
What are the key properties of [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 538.58 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-propan-2-yl-3-[[5-(trifluoromethyl)-2,3-dihydro-1H-inden-1-yl]amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 118734580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).