[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C26H34F3N5O — CID 24984362

IUPAC[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(n3cncn3)CC2)C1
InChIInChI=1S/C26H34F3N5O/c1-18(2)25(9-5-23(14-25)32-11-7-22(8-12-32)34-17-30-16-31-34)24(35)33-10-6-19-3-4-21(26(27,28)29)13-20(19)15-33/h3-4,13,16-18,22-23H,5-12,14-15H2,1-2H3/t23?,25-/m0/s1
InChIKeyCSMXQIKJSAMENG-YNMFNDETSA-N
MW489.59 g/mol
LogP4.71
Rot. Bonds4

About [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 24984362) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID24984362
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC Name[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(n3cncn3)CC2)C1
InChIInChI=1S/C26H34F3N5O/c1-18(2)25(9-5-23(14-25)32-11-7-22(8-12-32)34-17-30-16-31-34)24(35)33-10-6-19-3-4-21(26(27,28)29)13-20(19)15-33/h3-4,13,16-18,22-23H,5-12,14-15H2,1-2H3/t23?,25-/m0/s1
InChIKeyCSMXQIKJSAMENG-YNMFNDETSA-N
XLogP4.71
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 24984362) is [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(N2CCC(n3cncn3)CC2)C1.
What is the InChIKey of [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is CSMXQIKJSAMENG-YNMFNDETSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-18(2)25(9-5-23(14-25)32-11-7-22(8-12-32)34-17-30-16-31-34)24(35)33-10-6-19-3-4-21(26(27,28)29)13-20(19)15-33/h3-4,13,16-18,22-23H,5-12,14-15H2,1-2H3/t23?,25-/m0/s1.
What are the key properties of [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 489.59 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-propan-2-yl-3-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]cyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 24984362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).