1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

C27H29F3N4O2 — CID 53244307

IUPAC1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C27H29F3N4O2/c1-18-15-33(24-7-6-22(14-31-24)27(28,29)30)16-19(2)34(18)17-25(35)32-11-8-20(9-12-32)23-5-3-4-21-10-13-36-26(21)23/h3-8,10,13-14,18-19H,9,11-12,15-17H2,1-2H3/t18-,19+
InChIKeyJWCMCSJMEGKNDP-KDURUIRLSA-N
MW498.55 g/mol
LogP5.06
Rot. Bonds4

About 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone

1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 53244307) has the molecular formula C27H29F3N4O2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID53244307
Molecular FormulaC27H29F3N4O2
Molecular Weight498.55 g/mol
Exact Mass498.22
IUPAC Name1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1
InChIInChI=1S/C27H29F3N4O2/c1-18-15-33(24-7-6-22(14-31-24)27(28,29)30)16-19(2)34(18)17-25(35)32-11-8-20(9-12-32)23-5-3-4-21-10-13-36-26(21)23/h3-8,10,13-14,18-19H,9,11-12,15-17H2,1-2H3/t18-,19+
InChIKeyJWCMCSJMEGKNDP-KDURUIRLSA-N
XLogP5.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone (CID 53244307) is 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2cccc3ccoc23)CC1.
What is the InChIKey of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is JWCMCSJMEGKNDP-KDURUIRLSA-N. The full InChI is InChI=1S/C27H29F3N4O2/c1-18-15-33(24-7-6-22(14-31-24)27(28,29)30)16-19(2)34(18)17-25(35)32-11-8-20(9-12-32)23-5-3-4-21-10-13-36-26(21)23/h3-8,10,13-14,18-19H,9,11-12,15-17H2,1-2H3/t18-,19+.
What are the key properties of 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone?
1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 498.55 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzofuran-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53244307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).