N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide

C31H35F3N2O2 — CID 123506469

IUPACN-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCCOCCN(C)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C31H35F3N2O2/c1-3-38-19-18-36(2)27-16-17-28(29(20-27)21-4-10-24(32)11-5-21)31(37)35-30(22-6-12-25(33)13-7-22)23-8-14-26(34)15-9-23/h4-15,27-30H,3,16-20H2,1-2H3,(H,35,37)
InChIKeyAKTWZXGMAKQCMS-UHFFFAOYSA-N
MW524.63 g/mol
LogP6.23
Rot. Bonds10

About N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide

N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 123506469) has the molecular formula C31H35F3N2O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID123506469
Molecular FormulaC31H35F3N2O2
Molecular Weight524.63 g/mol
Exact Mass524.27
IUPAC NameN-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILESCCOCCN(C)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)C1
InChIInChI=1S/C31H35F3N2O2/c1-3-38-19-18-36(2)27-16-17-28(29(20-27)21-4-10-24(32)11-5-21)31(37)35-30(22-6-12-25(33)13-7-22)23-8-14-26(34)15-9-23/h4-15,27-30H,3,16-20H2,1-2H3,(H,35,37)
InChIKeyAKTWZXGMAKQCMS-UHFFFAOYSA-N
XLogP6.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 123506469) is N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide is CCOCCN(C)C1CCC(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)C(c2ccc(F)cc2)C1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is AKTWZXGMAKQCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N2O2/c1-3-38-19-18-36(2)27-16-17-28(29(20-27)21-4-10-24(32)11-5-21)31(37)35-30(22-6-12-25(33)13-7-22)23-8-14-26(34)15-9-23/h4-15,27-30H,3,16-20H2,1-2H3,(H,35,37).
What are the key properties of N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide?
N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 524.63 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-4-[2-ethoxyethyl(methyl)amino]-2-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 123506469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).