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

C27H29F3N4OS — CID 53244520

IUPAC1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nc2)C[C@H](C)N1CC(=O)N1CC=C(c2ccc3sccc3c2)CC1
InChIInChI=1S/C27H29F3N4OS/c1-18-15-33(23-4-6-25(31-14-23)27(28,29)30)16-19(2)34(18)17-26(35)32-10-7-20(8-11-32)21-3-5-24-22(13-21)9-12-36-24/h3-7,9,12-14,18-19H,8,10-11,15-17H2,1-2H3/t18-,19+
InChIKeyPAVNQMGWHXOBHC-KDURUIRLSA-N
MW514.62 g/mol
LogP5.53
Rot. Bonds4

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

1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 53244520) has the molecular formula C27H29F3N4OS and a molecular weight of 514.62 g/mol. Its IUPAC name is 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone
PubChem CID53244520
Molecular FormulaC27H29F3N4OS
Molecular Weight514.62 g/mol
Exact Mass514.20
IUPAC Name1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)nc2)C[C@H](C)N1CC(=O)N1CC=C(c2ccc3sccc3c2)CC1
InChIInChI=1S/C27H29F3N4OS/c1-18-15-33(23-4-6-25(31-14-23)27(28,29)30)16-19(2)34(18)17-26(35)32-10-7-20(8-11-32)21-3-5-24-22(13-21)9-12-36-24/h3-7,9,12-14,18-19H,8,10-11,15-17H2,1-2H3/t18-,19+
InChIKeyPAVNQMGWHXOBHC-KDURUIRLSA-N
XLogP5.53
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[6-(trifluoromethyl)-3-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 87076178
1-[4-(1-benzofuran-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2,6-dimethyl-4-pyrazin-2-ylpiperazin-1-yl)ethanone
CID 53244893
methyl 6-[3-[2-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylate
CID 53244826
2-[(3R,5S)-4-[2-[4-(1-benzothiophen-7-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,5-dimethylpiperazin-1-yl]pyrimidine-5-carbaldehyde
CID 173470705
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-(6-fluoro-3-pyridinyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 66617171
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
thiomorpholin-4-yl-[1-[6-(trifluoromethyl)-3-pyridinyl]azetidin-3-yl]methanone
CID 171323585
6-[3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
CID 66647609
1-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-[8-[5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
CID 44554878
4-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1-(5-methyl-2-pyridinyl)piperazin-2-one
CID 67083520
2-(2,6-dimethyl-4-quinolin-2-ylpiperazin-1-yl)-1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 77263288
2-[(2R,6S)-2,6-dimethyl-4-pyrimidin-5-ylpiperazin-1-yl]-1-(2-phenyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl)ethanone
CID 53246582

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone (CID 53244520) is 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone is C[C@@H]1CN(c2ccc(C(F)(F)F)nc2)C[C@H](C)N1CC(=O)N1CC=C(c2ccc3sccc3c2)CC1.
What is the InChIKey of 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is PAVNQMGWHXOBHC-KDURUIRLSA-N. The full InChI is InChI=1S/C27H29F3N4OS/c1-18-15-33(23-4-6-25(31-14-23)27(28,29)30)16-19(2)34(18)17-26(35)32-10-7-20(8-11-32)21-3-5-24-22(13-21)9-12-36-24/h3-7,9,12-14,18-19H,8,10-11,15-17H2,1-2H3/t18-,19+.
What are the key properties of 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone?
1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 514.62 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-benzothiophen-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(2R,6S)-2,6-dimethyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 53244520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).