N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C23H27F6N3O2 — CID 123488974

IUPACN-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILES[H]/N=C/C1CCCCC1C(=O)N1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F6N3O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)20(33)31-13-14-5-7-32(8-6-14)21(34)19-4-2-1-3-15(19)12-30/h9-12,14-15,19,30H,1-8,13H2,(H,31,33)/b30-12+
InChIKeyLEKJGGIRMKHSAW-PNQUVVCRSA-N
MW491.48 g/mol
LogP5.15
Rot. Bonds5

About N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 123488974) has the molecular formula C23H27F6N3O2 and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID123488974
Molecular FormulaC23H27F6N3O2
Molecular Weight491.48 g/mol
Exact Mass491.20
IUPAC NameN-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILES[H]/N=C/C1CCCCC1C(=O)N1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H27F6N3O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)20(33)31-13-14-5-7-32(8-6-14)21(34)19-4-2-1-3-15(19)12-30/h9-12,14-15,19,30H,1-8,13H2,(H,31,33)/b30-12+
InChIKeyLEKJGGIRMKHSAW-PNQUVVCRSA-N
XLogP5.15
TPSA73.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 123488974) is N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is [H]/N=C/C1CCCCC1C(=O)N1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is LEKJGGIRMKHSAW-PNQUVVCRSA-N. The full InChI is InChI=1S/C23H27F6N3O2/c24-22(25,26)17-9-16(10-18(11-17)23(27,28)29)20(33)31-13-14-5-7-32(8-6-14)21(34)19-4-2-1-3-15(19)12-30/h9-12,14-15,19,30H,1-8,13H2,(H,31,33)/b30-12+.
What are the key properties of N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 491.48 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methanimidoylcyclohexanecarbonyl)piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 123488974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).