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

C24H31F5N2O — CID 59703243

IUPAC[(1S,3R)-3-(3,3-difluoropiperidin-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](N2CCCC(F)(F)C2)C1
InChIInChI=1S/C24H31F5N2O/c1-16(2)22(9-6-20(13-22)31-10-3-8-23(25,26)15-31)21(32)30-11-7-17-4-5-19(24(27,28)29)12-18(17)14-30/h4-5,12,16,20H,3,6-11,13-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyIBQSLEBFWXQYQR-IRLDBZIGSA-N
MW458.52 g/mol
LogP5.52
Rot. Bonds3

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

[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 59703243) has the molecular formula C24H31F5N2O and a molecular weight of 458.52 g/mol. Its IUPAC name is [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID59703243
Molecular FormulaC24H31F5N2O
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name[(1S,3R)-3-(3,3-difluoropiperidin-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](N2CCCC(F)(F)C2)C1
InChIInChI=1S/C24H31F5N2O/c1-16(2)22(9-6-20(13-22)31-10-3-8-23(25,26)15-31)21(32)30-11-7-17-4-5-19(24(27,28)29)12-18(17)14-30/h4-5,12,16,20H,3,6-11,13-15H2,1-2H3/t20-,22+/m1/s1
InChIKeyIBQSLEBFWXQYQR-IRLDBZIGSA-N
XLogP5.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 59703243) is [(1S,3R)-3-(3,3-difluoropiperidin-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-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for [(1S,3R)-3-(3,3-difluoropiperidin-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](N2CCCC(F)(F)C2)C1.
What is the InChIKey of [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is IBQSLEBFWXQYQR-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H31F5N2O/c1-16(2)22(9-6-20(13-22)31-10-3-8-23(25,26)15-31)21(32)30-11-7-17-4-5-19(24(27,28)29)12-18(17)14-30/h4-5,12,16,20H,3,6-11,13-15H2,1-2H3/t20-,22+/m1/s1.
What are the key properties of [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
[(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 458.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-(3,3-difluoropiperidin-1-yl)-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 59703243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).