1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

C27H32F3N5O3S — CID 70084169

IUPAC1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(CCCCN1CCN(Cc2ccc(-c3cccs3)o2)CC1C(=O)NCC(F)(F)F)NCc1cccnc1
InChIInChI=1S/C27H32F3N5O3S/c28-27(29,30)19-33-26(37)22-18-34(17-21-8-9-23(38-21)24-6-4-14-39-24)12-13-35(22)11-2-1-7-25(36)32-16-20-5-3-10-31-15-20/h3-6,8-10,14-15,22H,1-2,7,11-13,16-19H2,(H,32,36)(H,33,37)
InChIKeyYOAFRMQSEWLVGX-UHFFFAOYSA-N
MW563.65 g/mol
LogP4.05
Rot. Bonds12

About 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide

1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (PubChem CID 70084169) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
PubChem CID70084169
Molecular FormulaC27H32F3N5O3S
Molecular Weight563.65 g/mol
Exact Mass563.22
IUPAC Name1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
SMILESO=C(CCCCN1CCN(Cc2ccc(-c3cccs3)o2)CC1C(=O)NCC(F)(F)F)NCc1cccnc1
InChIInChI=1S/C27H32F3N5O3S/c28-27(29,30)19-33-26(37)22-18-34(17-21-8-9-23(38-21)24-6-4-14-39-24)12-13-35(22)11-2-1-7-25(36)32-16-20-5-3-10-31-15-20/h3-6,8-10,14-15,22H,1-2,7,11-13,16-19H2,(H,32,36)(H,33,37)
InChIKeyYOAFRMQSEWLVGX-UHFFFAOYSA-N
XLogP4.05
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The IUPAC name of 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide (CID 70084169) is 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The canonical SMILES for 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is O=C(CCCCN1CCN(Cc2ccc(-c3cccs3)o2)CC1C(=O)NCC(F)(F)F)NCc1cccnc1.
What is the InChIKey of 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
The InChIKey is YOAFRMQSEWLVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3S/c28-27(29,30)19-33-26(37)22-18-34(17-21-8-9-23(38-21)24-6-4-14-39-24)12-13-35(22)11-2-1-7-25(36)32-16-20-5-3-10-31-15-20/h3-6,8-10,14-15,22H,1-2,7,11-13,16-19H2,(H,32,36)(H,33,37).
What are the key properties of 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide?
1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 4.05, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-oxo-5-(pyridin-3-ylmethylamino)pentyl]-4-[(5-thiophen-2-ylfuran-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide is sourced from PubChem (CID 70084169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).