methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate

C29H31F3N4O3S — CID 53244766

IUPACmethyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C3=CCN(C(=O)CN4[C@H](C)CN(c5ccc(C(F)(F)F)cn5)C[C@@H]4C)CC3)ccc2s1
InChIInChI=1S/C29H31F3N4O3S/c1-18-15-35(26-7-5-23(14-33-26)29(30,31)32)16-19(2)36(18)17-27(37)34-10-8-20(9-11-34)21-4-6-24-22(12-21)13-25(40-24)28(38)39-3/h4-8,12-14,18-19H,9-11,15-17H2,1-3H3/t18-,19+
InChIKeyKYMBKNPBZPJWKE-KDURUIRLSA-N
MW572.65 g/mol
LogP5.32
Rot. Bonds5

About methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate

methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate (PubChem CID 53244766) has the molecular formula C29H31F3N4O3S and a molecular weight of 572.65 g/mol. Its IUPAC name is methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
PubChem CID53244766
Molecular FormulaC29H31F3N4O3S
Molecular Weight572.65 g/mol
Exact Mass572.21
IUPAC Namemethyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(C3=CCN(C(=O)CN4[C@H](C)CN(c5ccc(C(F)(F)F)cn5)C[C@@H]4C)CC3)ccc2s1
InChIInChI=1S/C29H31F3N4O3S/c1-18-15-35(26-7-5-23(14-33-26)29(30,31)32)16-19(2)36(18)17-27(37)34-10-8-20(9-11-34)21-4-6-24-22(12-21)13-25(40-24)28(38)39-3/h4-8,12-14,18-19H,9-11,15-17H2,1-3H3/t18-,19+
InChIKeyKYMBKNPBZPJWKE-KDURUIRLSA-N
XLogP5.32
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate (CID 53244766) is methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(C3=CCN(C(=O)CN4[C@H](C)CN(c5ccc(C(F)(F)F)cn5)C[C@@H]4C)CC3)ccc2s1.
What is the InChIKey of methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?
The InChIKey is KYMBKNPBZPJWKE-KDURUIRLSA-N. The full InChI is InChI=1S/C29H31F3N4O3S/c1-18-15-35(26-7-5-23(14-33-26)29(30,31)32)16-19(2)36(18)17-27(37)34-10-8-20(9-11-34)21-4-6-24-22(12-21)13-25(40-24)28(38)39-3/h4-8,12-14,18-19H,9-11,15-17H2,1-3H3/t18-,19+.
What are the key properties of methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate?
methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate has a molecular weight of 572.65 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[2-[(2R,6S)-2,6-dimethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]-3,6-dihydro-2H-pyridin-4-yl]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 53244766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).