N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide

C28H38FN3O2 — CID 11503701

IUPACN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
SMILESCc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H38FN3O2/c1-21-4-6-23(7-5-21)20-28(32(2)3)17-14-25(15-18-28)31-27(34)13-12-26(33)30-19-16-22-8-10-24(29)11-9-22/h4-11,25H,12-20H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyWKCAEVBWPHNRSB-UHFFFAOYSA-N
MW467.63 g/mol
LogP4.17
Rot. Bonds10

About N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide

N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide (PubChem CID 11503701) has the molecular formula C28H38FN3O2 and a molecular weight of 467.63 g/mol. Its IUPAC name is N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide.

Molecular Properties

Compound NameN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
PubChem CID11503701
Molecular FormulaC28H38FN3O2
Molecular Weight467.63 g/mol
Exact Mass467.29
IUPAC NameN'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide
SMILESCc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C28H38FN3O2/c1-21-4-6-23(7-5-21)20-28(32(2)3)17-14-25(15-18-28)31-27(34)13-12-26(33)30-19-16-22-8-10-24(29)11-9-22/h4-11,25H,12-20H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyWKCAEVBWPHNRSB-UHFFFAOYSA-N
XLogP4.17
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide?
The IUPAC name of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide (CID 11503701) is N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide.
What is the SMILES notation for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide?
The canonical SMILES for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide is Cc1ccc(CC2(N(C)C)CCC(NC(=O)CCC(=O)NCCc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide?
The InChIKey is WKCAEVBWPHNRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O2/c1-21-4-6-23(7-5-21)20-28(32(2)3)17-14-25(15-18-28)31-27(34)13-12-26(33)30-19-16-22-8-10-24(29)11-9-22/h4-11,25H,12-20H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide?
N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide has a molecular weight of 467.63 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(dimethylamino)-4-[(4-methylphenyl)methyl]cyclohexyl]-N-[2-(4-fluorophenyl)ethyl]butanediamide is sourced from PubChem (CID 11503701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).