acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

C21H29F3N2O — CID 143137063

IUPACacetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
SMILESC#C.CCC.N[C@@H]1CC[C@H](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C16H19F3N2O.C3H8.C2H2/c17-16(18,19)13-3-1-10-5-6-21(9-12(10)7-13)15(22)11-2-4-14(20)8-11;1-3-2;1-2/h1,3,7,11,14H,2,4-6,8-9,20H2;3H2,1-2H3;1-2H/t11-,14+;;/m0../s1
InChIKeyRFRNCDPMBCNQCW-ODGKUACTSA-N
MW382.47 g/mol
LogP4.38
Rot. Bonds1

About acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane

acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (PubChem CID 143137063) has the molecular formula C21H29F3N2O and a molecular weight of 382.47 g/mol. Its IUPAC name is acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.

Molecular Properties

Compound Nameacetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
PubChem CID143137063
Molecular FormulaC21H29F3N2O
Molecular Weight382.47 g/mol
Exact Mass382.22
IUPAC Nameacetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
SMILESC#C.CCC.N[C@@H]1CC[C@H](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C16H19F3N2O.C3H8.C2H2/c17-16(18,19)13-3-1-10-5-6-21(9-12(10)7-13)15(22)11-2-4-14(20)8-11;1-3-2;1-2/h1,3,7,11,14H,2,4-6,8-9,20H2;3H2,1-2H3;1-2H/t11-,14+;;/m0../s1
InChIKeyRFRNCDPMBCNQCW-ODGKUACTSA-N
XLogP4.38
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-(3-oxabicyclo[3.2.1]octan-8-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142826796
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 142826595
(3-aminocyclopentyl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;1,1,1-trifluoroethane
CID 143080637
[(1S)-3-aminocyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone;cyclopentane
CID 142826594
ethane;[3-[(3-methyloxan-4-yl)amino]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane
CID 142976905
(3-aminocyclopentyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 66030477
[(1S)-3-aminocyclopentyl]-[5-methoxy-7-(trifluoromethyl)-3,4-dihydro-1H-2,6-naphthyridin-2-yl]methanone;propane
CID 142943114
methyl 2-(3-aminocyclopentanecarbonyl)-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-5-carboxylate
CID 142957132
2-methylpropane;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142826829
ethane;methanethiol;[3-(oxan-4-ylamino)cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 142827006
[(3R)-3-amino-1-methylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 58629646
1-[7-(trifluoromethyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]propan-1-one
CID 156822992

Frequently Asked Questions

What is the IUPAC name of acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The IUPAC name of acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane (CID 143137063) is acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane.
What is the SMILES notation for acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The canonical SMILES for acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is C#C.CCC.N[C@@H]1CC[C@H](C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
The InChIKey is RFRNCDPMBCNQCW-ODGKUACTSA-N. The full InChI is InChI=1S/C16H19F3N2O.C3H8.C2H2/c17-16(18,19)13-3-1-10-5-6-21(9-12(10)7-13)15(22)11-2-4-14(20)8-11;1-3-2;1-2/h1,3,7,11,14H,2,4-6,8-9,20H2;3H2,1-2H3;1-2H/t11-,14+;;/m0../s1.
What are the key properties of acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane?
acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane has a molecular weight of 382.47 g/mol, XLogP of 4.38, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;[(1S,3R)-3-aminocyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone;propane is sourced from PubChem (CID 143137063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).