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

C29H37F3N4O4 — CID 58118022

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O4/c1-3-40-25-11-9-24(10-12-25)35-16-14-20(15-17-35)19-34(2)28(37)21-4-6-22(7-5-21)33-23-8-13-27(36(38)39)26(18-23)29(30,31)32/h8-13,18,20-22,33H,3-7,14-17,19H2,1-2H3
InChIKeyQQTPRRNNQUDAHV-UHFFFAOYSA-N
MW562.63 g/mol
LogP6.36
Rot. Bonds9

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

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (PubChem CID 58118022) has the molecular formula C29H37F3N4O4 and a molecular weight of 562.63 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
PubChem CID58118022
Molecular FormulaC29H37F3N4O4
Molecular Weight562.63 g/mol
Exact Mass562.28
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)C3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C29H37F3N4O4/c1-3-40-25-11-9-24(10-12-25)35-16-14-20(15-17-35)19-34(2)28(37)21-4-6-22(7-5-21)33-23-8-13-27(36(38)39)26(18-23)29(30,31)32/h8-13,18,20-22,33H,3-7,14-17,19H2,1-2H3
InChIKeyQQTPRRNNQUDAHV-UHFFFAOYSA-N
XLogP6.36
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
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]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide (CID 58118022) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is CCOc1ccc(N2CCC(CN(C)C(=O)C3CCC(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]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
The InChIKey is QQTPRRNNQUDAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3N4O4/c1-3-40-25-11-9-24(10-12-25)35-16-14-20(15-17-35)19-34(2)28(37)21-4-6-22(7-5-21)33-23-8-13-27(36(38)39)26(18-23)29(30,31)32/h8-13,18,20-22,33H,3-7,14-17,19H2,1-2H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide has a molecular weight of 562.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 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]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexane-1-carboxamide is sourced from PubChem (CID 58118022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).