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

C32H34F3N5O2 — CID 90706912

IUPAC[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N5O2/c1-42-27-17-23(15-25(18-27)32(33,34)35)31(41)40-14-13-39(12-11-38-10-8-29-22(20-38)5-4-9-36-29)21-26(40)16-24-19-37-30-7-3-2-6-28(24)30/h2-7,9,15,17-19,26,37H,8,10-14,16,20-21H2,1H3/t26-/m1/s1
InChIKeyQLQITQOGUCRJIG-AREMUKBSSA-N
MW577.65 g/mol
LogP5.02
Rot. Bonds7

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

[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (PubChem CID 90706912) has the molecular formula C32H34F3N5O2 and a molecular weight of 577.65 g/mol. Its IUPAC name is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-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-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
PubChem CID90706912
Molecular FormulaC32H34F3N5O2
Molecular Weight577.65 g/mol
Exact Mass577.27
IUPAC Name[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2c[nH]c3ccccc23)cc(C(F)(F)F)c1
InChIInChI=1S/C32H34F3N5O2/c1-42-27-17-23(15-25(18-27)32(33,34)35)31(41)40-14-13-39(12-11-38-10-8-29-22(20-38)5-4-9-36-29)21-26(40)16-24-19-37-30-7-3-2-6-28(24)30/h2-7,9,15,17-19,26,37H,8,10-14,16,20-21H2,1H3/t26-/m1/s1
InChIKeyQLQITQOGUCRJIG-AREMUKBSSA-N
XLogP5.02
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone (CID 90706912) is [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is COc1cc(C(=O)N2CCN(CCN3CCc4ncccc4C3)C[C@H]2Cc2c[nH]c3ccccc23)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-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
The InChIKey is QLQITQOGUCRJIG-AREMUKBSSA-N. The full InChI is InChI=1S/C32H34F3N5O2/c1-42-27-17-23(15-25(18-27)32(33,34)35)31(41)40-14-13-39(12-11-38-10-8-29-22(20-38)5-4-9-36-29)21-26(40)16-24-19-37-30-7-3-2-6-28(24)30/h2-7,9,15,17-19,26,37H,8,10-14,16,20-21H2,1H3/t26-/m1/s1.
What are the key properties of [(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone?
[(2R)-4-[2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)ethyl]-2-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone has a molecular weight of 577.65 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 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-(1H-indol-3-ylmethyl)piperazin-1-yl]-[3-methoxy-5-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 90706912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).