[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone

C25H29F3N4O2 — CID 118183056

IUPAC[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(N2CCOC(C(F)(F)F)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)22-17-32(13-14-34-22)23-6-5-19(15-29-23)24(33)30-11-8-21(9-12-30)31-10-7-18-3-1-2-4-20(18)16-31/h1-6,15,21-22H,7-14,16-17H2
InChIKeyAQMYRRPCVUSBDY-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.51
Rot. Bonds3

About [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone

[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone (PubChem CID 118183056) has the molecular formula C25H29F3N4O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone
PubChem CID118183056
Molecular FormulaC25H29F3N4O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Name[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone
SMILESO=C(c1ccc(N2CCOC(C(F)(F)F)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C25H29F3N4O2/c26-25(27,28)22-17-32(13-14-34-22)23-6-5-19(15-29-23)24(33)30-11-8-21(9-12-30)31-10-7-18-3-1-2-4-20(18)16-31/h1-6,15,21-22H,7-14,16-17H2
InChIKeyAQMYRRPCVUSBDY-UHFFFAOYSA-N
XLogP3.51
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone?
The IUPAC name of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone (CID 118183056) is [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone is O=C(c1ccc(N2CCOC(C(F)(F)F)C2)nc1)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone?
The InChIKey is AQMYRRPCVUSBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2/c26-25(27,28)22-17-32(13-14-34-22)23-6-5-19(15-29-23)24(33)30-11-8-21(9-12-30)31-10-7-18-3-1-2-4-20(18)16-31/h1-6,15,21-22H,7-14,16-17H2.
What are the key properties of [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone?
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone has a molecular weight of 474.53 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-[6-[2-(trifluoromethyl)morpholin-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 118183056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).