cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine

C58H74F6N8O7 — CID 158029920

IUPACcyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine
SMILESO=CC1CCCC1.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCN(CC5CCCC5)CC4)c3)CC2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H37F3N4O3.C23H27F3N4O3.C6H10O/c30-29(31,32)26-18-23(7-10-27(26)36(37)38)17-21-5-8-24(9-6-21)39-25-11-12-33-28(19-25)35-15-13-34(14-16-35)20-22-3-1-2-4-22;24-23(25,26)20-14-17(3-6-21(20)30(31)32)13-16-1-4-18(5-2-16)33-19-7-8-28-22(15-19)29-11-9-27-10-12-29;7-5-6-3-1-2-4-6/h7,10-12,18-19,21-22,24H,1-6,8-9,13-17,20H2;3,6-8,14-16,18,27H,1-2,4-5,9-13H2;5-6H,1-4H2
InChIKeyFHBCQMOUXKHMAY-UHFFFAOYSA-N
MW1109.27 g/mol
LogP12.48
Rot. Bonds15

About cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine

cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine (PubChem CID 158029920) has the molecular formula C58H74F6N8O7 and a molecular weight of 1109.27 g/mol. Its IUPAC name is cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine.

Molecular Properties

Compound Namecyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine
PubChem CID158029920
Molecular FormulaC58H74F6N8O7
Molecular Weight1109.27 g/mol
Exact Mass1108.56
IUPAC Namecyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine
SMILESO=CC1CCCC1.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCN(CC5CCCC5)CC4)c3)CC2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCNCC4)c3)CC2)cc1C(F)(F)F
InChIInChI=1S/C29H37F3N4O3.C23H27F3N4O3.C6H10O/c30-29(31,32)26-18-23(7-10-27(26)36(37)38)17-21-5-8-24(9-6-21)39-25-11-12-33-28(19-25)35-15-13-34(14-16-35)20-22-3-1-2-4-22;24-23(25,26)20-14-17(3-6-21(20)30(31)32)13-16-1-4-18(5-2-16)33-19-7-8-28-22(15-19)29-11-9-27-10-12-29;7-5-6-3-1-2-4-6/h7,10-12,18-19,21-22,24H,1-6,8-9,13-17,20H2;3,6-8,14-16,18,27H,1-2,4-5,9-13H2;5-6H,1-4H2
InChIKeyFHBCQMOUXKHMAY-UHFFFAOYSA-N
XLogP12.48
TPSA169.34 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.27
LogP ≤ 512.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine?
The IUPAC name of cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine (CID 158029920) is cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine.
What is the SMILES notation for cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine?
The canonical SMILES for cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine is O=CC1CCCC1.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCN(CC5CCCC5)CC4)c3)CC2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CC2CCC(Oc3ccnc(N4CCNCC4)c3)CC2)cc1C(F)(F)F.
What is the InChIKey of cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine?
The InChIKey is FHBCQMOUXKHMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O3.C23H27F3N4O3.C6H10O/c30-29(31,32)26-18-23(7-10-27(26)36(37)38)17-21-5-8-24(9-6-21)39-25-11-12-33-28(19-25)35-15-13-34(14-16-35)20-22-3-1-2-4-22;24-23(25,26)20-14-17(3-6-21(20)30(31)32)13-16-1-4-18(5-2-16)33-19-7-8-28-22(15-19)29-11-9-27-10-12-29;7-5-6-3-1-2-4-6/h7,10-12,18-19,21-22,24H,1-6,8-9,13-17,20H2;3,6-8,14-16,18,27H,1-2,4-5,9-13H2;5-6H,1-4H2.
What are the key properties of cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine?
cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine has a molecular weight of 1109.27 g/mol, XLogP of 12.48, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentanecarbaldehyde;1-(cyclopentylmethyl)-4-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine;1-[4-[4-[[4-nitro-3-(trifluoromethyl)phenyl]methyl]cyclohexyl]oxy-2-pyridinyl]piperazine is sourced from PubChem (CID 158029920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).