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

C28H36F3N5O4 — CID 58576857

IUPACN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N5O4/c1-3-40-24-7-5-23(6-8-24)34-14-10-20(11-15-34)19-33(2)27(37)35-16-12-21(13-17-35)32-22-4-9-26(36(38)39)25(18-22)28(29,30)31/h4-9,18,20-21,32H,3,10-17,19H2,1-2H3
InChIKeyZVCSYAHZMGTNIG-UHFFFAOYSA-N
MW563.62 g/mol
LogP5.86
Rot. Bonds8

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

N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (PubChem CID 58576857) has the molecular formula C28H36F3N5O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
PubChem CID58576857
Molecular FormulaC28H36F3N5O4
Molecular Weight563.62 g/mol
Exact Mass563.27
IUPAC NameN-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide
SMILESCCOc1ccc(N2CCC(CN(C)C(=O)N3CCC(Nc4ccc([N+](=O)[O-])c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C28H36F3N5O4/c1-3-40-24-7-5-23(6-8-24)34-14-10-20(11-15-34)19-33(2)27(37)35-16-12-21(13-17-35)32-22-4-9-26(36(38)39)25(18-22)28(29,30)31/h4-9,18,20-21,32H,3,10-17,19H2,1-2H3
InChIKeyZVCSYAHZMGTNIG-UHFFFAOYSA-N
XLogP5.86
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 55.86
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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Related Compounds

1-(4-Nitrophenyl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14514743
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea
CID 126711335
(3R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129105181
(2S)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methyl-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 129105255
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-methylpiperazine-1-carboxamide
CID 129105383
US11033539, Cpd. No. 4-53
CID 129105392
US11033539, Cpd. No. 4-22
CID 129105429
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 161811679
US11033539, Cpd. No. 4-70
CID 162370223
1-[(4-Methyl-3-nitrophenyl)methyl]-3-propan-2-yl-6-(4-propan-2-yloxyanilino)-1,3,5-triazinane-2,4-dione
CID 119099065
2-methyl-8-nitro-3-(2-(trifluoromethyl)phenyl)-5,6-dihydro-2H-2,6-methanobenzo[g][1,3,5]oxadiazocin-4(3H)-one
CID 18559147
2-methyl-8-nitro-3-(3-(trifluoromethyl)phenyl)-5,6-dihydro-2H-2,6-methanobenzo[g][1,3,5]oxadiazocin-4(3H)-one
CID 18559148

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]piperidine-1-carboxamide?
The IUPAC name of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide (CID 58576857) is N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide is CCOc1ccc(N2CCC(CN(C)C(=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]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
The InChIKey is ZVCSYAHZMGTNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N5O4/c1-3-40-24-7-5-23(6-8-24)34-14-10-20(11-15-34)19-33(2)27(37)35-16-12-21(13-17-35)32-22-4-9-26(36(38)39)25(18-22)28(29,30)31/h4-9,18,20-21,32H,3,10-17,19H2,1-2H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide?
N-[[1-(4-ethoxyphenyl)piperidin-4-yl]methyl]-N-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]piperidine-1-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 5.86, 8 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]piperidine-1-carboxamide is sourced from PubChem (CID 58576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).