[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

C34H35F3N4O2 — CID 91427116

IUPAC[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N4O2/c1-43-31-20-28(19-29(21-31)34(35,36)37)33(42)41-16-15-40(14-13-39-12-10-32-27(22-39)7-4-11-38-32)23-30(41)18-24-8-9-25-5-2-3-6-26(25)17-24/h2-9,11,17,19-21,30H,10,12-16,18,22-23H2,1H3/t30-/m1/s1
InChIKeyBVEZWXGNLJYHPI-SSEXGKCCSA-N
MW588.67 g/mol
LogP5.69
Rot. Bonds7

About [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone

[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 91427116) has the molecular formula C34H35F3N4O2 and a molecular weight of 588.67 g/mol. Its IUPAC name is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID91427116
Molecular FormulaC34H35F3N4O2
Molecular Weight588.67 g/mol
Exact Mass588.27
IUPAC Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C34H35F3N4O2/c1-43-31-20-28(19-29(21-31)34(35,36)37)33(42)41-16-15-40(14-13-39-12-10-32-27(22-39)7-4-11-38-32)23-30(41)18-24-8-9-25-5-2-3-6-26(25)17-24/h2-9,11,17,19-21,30H,10,12-16,18,22-23H2,1H3/t30-/m1/s1
InChIKeyBVEZWXGNLJYHPI-SSEXGKCCSA-N
XLogP5.69
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.67
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 91427116) is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2ccc3ccccc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is BVEZWXGNLJYHPI-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H35F3N4O2/c1-43-31-20-28(19-29(21-31)34(35,36)37)33(42)41-16-15-40(14-13-39-12-10-32-27(22-39)7-4-11-38-32)23-30(41)18-24-8-9-25-5-2-3-6-26(25)17-24/h2-9,11,17,19-21,30H,10,12-16,18,22-23H2,1H3/t30-/m1/s1.
What are the key properties of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 588.67 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(naphthalen-2-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 91427116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).