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

C26H37F3N2O — CID 10253247

IUPAC[(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1CCCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C26H37F3N2O/c1-17(2)25(12-10-22(15-25)30-23-7-5-4-6-18(23)3)24(32)31-13-11-19-8-9-21(26(27,28)29)14-20(19)16-31/h8-9,14,17-18,22-23,30H,4-7,10-13,15-16H2,1-3H3/t18?,22-,23?,25+/m1/s1
InChIKeyPTQHTZIESIGDSB-SBCCOCQWSA-N
MW450.59 g/mol
LogP5.95
Rot. Bonds4

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

[(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 10253247) has the molecular formula C26H37F3N2O and a molecular weight of 450.59 g/mol. Its IUPAC name is [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID10253247
Molecular FormulaC26H37F3N2O
Molecular Weight450.59 g/mol
Exact Mass450.29
IUPAC Name[(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC1CCCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1
InChIInChI=1S/C26H37F3N2O/c1-17(2)25(12-10-22(15-25)30-23-7-5-4-6-18(23)3)24(32)31-13-11-19-8-9-21(26(27,28)29)14-20(19)16-31/h8-9,14,17-18,22-23,30H,4-7,10-13,15-16H2,1-3H3/t18?,22-,23?,25+/m1/s1
InChIKeyPTQHTZIESIGDSB-SBCCOCQWSA-N
XLogP5.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CCR2 Antagonist
CID 44454820
Piperidine Derivative, 6i
CID 24776410
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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 10253247) is [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC1CCCCC1N[C@@H]1CC[C@@](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)(C(C)C)C1.
What is the InChIKey of [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is PTQHTZIESIGDSB-SBCCOCQWSA-N. The full InChI is InChI=1S/C26H37F3N2O/c1-17(2)25(12-10-22(15-25)30-23-7-5-4-6-18(23)3)24(32)31-13-11-19-8-9-21(26(27,28)29)14-20(19)16-31/h8-9,14,17-18,22-23,30H,4-7,10-13,15-16H2,1-3H3/t18?,22-,23?,25+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-[(2-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 450.59 g/mol, XLogP of 5.95, 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-methylcyclohexyl)amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 10253247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).