[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

C29H40F3N3O3S — CID 163894534

IUPAC[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@@H](CNCCCOc1ccc(C(F)(F)F)cn1)C1CCCCC1)(c1cccs1)N1CCCCC1
InChIInChI=1S/C29H40F3N3O3S/c1-28(25-12-8-19-39-25,35-16-6-3-7-17-35)27(36)38-24(22-10-4-2-5-11-22)21-33-15-9-18-37-26-14-13-23(20-34-26)29(30,31)32/h8,12-14,19-20,22,24,33H,2-7,9-11,15-18,21H2,1H3/t24-,28?/m0/s1
InChIKeyQELXBKJTNAOZCQ-ZZDYIDRTSA-N
MW567.72 g/mol
LogP6.41
Rot. Bonds12

About [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate

[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (PubChem CID 163894534) has the molecular formula C29H40F3N3O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.

Molecular Properties

Compound Name[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
PubChem CID163894534
Molecular FormulaC29H40F3N3O3S
Molecular Weight567.72 g/mol
Exact Mass567.27
IUPAC Name[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate
SMILESCC(C(=O)O[C@@H](CNCCCOc1ccc(C(F)(F)F)cn1)C1CCCCC1)(c1cccs1)N1CCCCC1
InChIInChI=1S/C29H40F3N3O3S/c1-28(25-12-8-19-39-25,35-16-6-3-7-17-35)27(36)38-24(22-10-4-2-5-11-22)21-33-15-9-18-37-26-14-13-23(20-34-26)29(30,31)32/h8,12-14,19-20,22,24,33H,2-7,9-11,15-18,21H2,1H3/t24-,28?/m0/s1
InChIKeyQELXBKJTNAOZCQ-ZZDYIDRTSA-N
XLogP6.41
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.72
LogP ≤ 56.41
H-Bond Donors ≤ 51
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 [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The IUPAC name of [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate (CID 163894534) is [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate.
What is the SMILES notation for [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The canonical SMILES for [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is CC(C(=O)O[C@@H](CNCCCOc1ccc(C(F)(F)F)cn1)C1CCCCC1)(c1cccs1)N1CCCCC1.
What is the InChIKey of [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
The InChIKey is QELXBKJTNAOZCQ-ZZDYIDRTSA-N. The full InChI is InChI=1S/C29H40F3N3O3S/c1-28(25-12-8-19-39-25,35-16-6-3-7-17-35)27(36)38-24(22-10-4-2-5-11-22)21-33-15-9-18-37-26-14-13-23(20-34-26)29(30,31)32/h8,12-14,19-20,22,24,33H,2-7,9-11,15-18,21H2,1H3/t24-,28?/m0/s1.
What are the key properties of [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate?
[(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate has a molecular weight of 567.72 g/mol, XLogP of 6.41, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclohexyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propylamino]ethyl] 2-piperidin-1-yl-2-thiophen-2-ylpropanoate is sourced from PubChem (CID 163894534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).