N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide

C27H34F3N5O4 — CID 58576008

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O4/c1-2-39-23-6-4-22(5-7-23)33-13-9-19(10-14-33)18-31-26(36)34-15-11-20(12-16-34)32-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,32H,2,9-16,18H2,1H3,(H,31,36)
InChIKeyUUAUACIBBIVSRO-UHFFFAOYSA-N
MW549.59 g/mol
LogP5.51
Rot. Bonds8

About N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (PubChem CID 58576008) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
PubChem CID58576008
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C27H34F3N5O4/c1-2-39-23-6-4-22(5-7-23)33-13-9-19(10-14-33)18-31-26(36)34-15-11-20(12-16-34)32-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,32H,2,9-16,18H2,1H3,(H,31,36)
InChIKeyUUAUACIBBIVSRO-UHFFFAOYSA-N
XLogP5.51
TPSA99.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.59
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (CID 58576008) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is CCOc1ccc(N2CCC(CNC(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The InChIKey is UUAUACIBBIVSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-2-39-23-6-4-22(5-7-23)33-13-9-19(10-14-33)18-31-26(36)34-15-11-20(12-16-34)32-21-3-8-25(35(37)38)24(17-21)27(28,29)30/h3-8,17,19-20,32H,2,9-16,18H2,1H3,(H,31,36).
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide has a molecular weight of 549.59 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is sourced from PubChem (CID 58576008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).