methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

C18H18ClF3N4O3S — CID 24565783

IUPACmethyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3S/c1-29-17(28)15-13(2-7-30-15)24-14(27)10-25-3-5-26(6-4-25)16-12(19)8-11(9-23-16)18(20,21)22/h2,7-9H,3-6,10H2,1H3,(H,24,27)
InChIKeyABSIXGSWTVSBPP-UHFFFAOYSA-N
MW462.88 g/mol
LogP3.36
Rot. Bonds5

About methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate

methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 24565783) has the molecular formula C18H18ClF3N4O3S and a molecular weight of 462.88 g/mol. Its IUPAC name is methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID24565783
Molecular FormulaC18H18ClF3N4O3S
Molecular Weight462.88 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H18ClF3N4O3S/c1-29-17(28)15-13(2-7-30-15)24-14(27)10-25-3-5-26(6-4-25)16-12(19)8-11(9-23-16)18(20,21)22/h2,7-9H,3-6,10H2,1H3,(H,24,27)
InChIKeyABSIXGSWTVSBPP-UHFFFAOYSA-N
XLogP3.36
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 24565783) is methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is ABSIXGSWTVSBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3S/c1-29-17(28)15-13(2-7-30-15)24-14(27)10-25-3-5-26(6-4-25)16-12(19)8-11(9-23-16)18(20,21)22/h2,7-9H,3-6,10H2,1H3,(H,24,27).
What are the key properties of methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 462.88 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24565783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).