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

C27H30F3N5O — CID 67306108

IUPAC2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30F3N5O/c1-18-15-34(25-8-7-21(13-32-25)27(28,29)30)16-19(2)35(18)17-26(36)33-11-9-20(10-12-33)23-14-31-24-6-4-3-5-22(23)24/h3-9,13-14,18-19,31H,10-12,15-17H2,1-2H3/t18-,19+
InChIKeyIZPWTQUYVRQZAT-KDURUIRLSA-N
MW497.57 g/mol
LogP4.80
Rot. Bonds4

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

2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 67306108) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID67306108
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H30F3N5O/c1-18-15-34(25-8-7-21(13-32-25)27(28,29)30)16-19(2)35(18)17-26(36)33-11-9-20(10-12-33)23-14-31-24-6-4-3-5-22(23)24/h3-9,13-14,18-19,31H,10-12,15-17H2,1-2H3/t18-,19+
InChIKeyIZPWTQUYVRQZAT-KDURUIRLSA-N
XLogP4.80
TPSA55.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 67306108) is 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)cn2)C[C@H](C)N1CC(=O)N1CC=C(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is IZPWTQUYVRQZAT-KDURUIRLSA-N. The full InChI is InChI=1S/C27H30F3N5O/c1-18-15-34(25-8-7-21(13-32-25)27(28,29)30)16-19(2)35(18)17-26(36)33-11-9-20(10-12-33)23-14-31-24-6-4-3-5-22(23)24/h3-9,13-14,18-19,31H,10-12,15-17H2,1-2H3/t18-,19+.
What are the key properties of 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 497.57 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 67306108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).