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

C24H32F4N2O — CID 59703274

IUPAC[(1S,3R)-3-(4-fluoropiperidin-1-yl)-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](N2CCC(F)CC2)C1
InChIInChI=1S/C24H32F4N2O/c1-16(2)23(9-5-21(14-23)29-11-7-20(25)8-12-29)22(31)30-10-6-17-3-4-19(24(26,27)28)13-18(17)15-30/h3-4,13,16,20-21H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyAMQRADTXHRCYKB-GGAORHGYSA-N
MW440.53 g/mol
LogP5.22
Rot. Bonds3

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

[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 59703274) has the molecular formula C24H32F4N2O and a molecular weight of 440.53 g/mol. Its IUPAC name is [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID59703274
Molecular FormulaC24H32F4N2O
Molecular Weight440.53 g/mol
Exact Mass440.25
IUPAC Name[(1S,3R)-3-(4-fluoropiperidin-1-yl)-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](N2CCC(F)CC2)C1
InChIInChI=1S/C24H32F4N2O/c1-16(2)23(9-5-21(14-23)29-11-7-20(25)8-12-29)22(31)30-10-6-17-3-4-19(24(26,27)28)13-18(17)15-30/h3-4,13,16,20-21H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1
InChIKeyAMQRADTXHRCYKB-GGAORHGYSA-N
XLogP5.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 59703274) is [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(4-fluoropiperidin-1-yl)-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](N2CCC(F)CC2)C1.
What is the InChIKey of [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is AMQRADTXHRCYKB-GGAORHGYSA-N. The full InChI is InChI=1S/C24H32F4N2O/c1-16(2)23(9-5-21(14-23)29-11-7-20(25)8-12-29)22(31)30-10-6-17-3-4-19(24(26,27)28)13-18(17)15-30/h3-4,13,16,20-21H,5-12,14-15H2,1-2H3/t21-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 440.53 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(4-fluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 59703274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).