methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate

C20H29FN2O3 — CID 11537872

IUPACmethyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NC1CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C20H29FN2O3/c1-23(2)20(15-6-4-7-16(21)14-15)12-10-17(11-13-20)22-18(24)8-5-9-19(25)26-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,22,24)
InChIKeyUAUYRGZOTUEQNM-UHFFFAOYSA-N
MW364.46 g/mol
LogP2.98
Rot. Bonds7

About methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate

methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate (PubChem CID 11537872) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate
PubChem CID11537872
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Namemethyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NC1CCC(c2cccc(F)c2)(N(C)C)CC1
InChIInChI=1S/C20H29FN2O3/c1-23(2)20(15-6-4-7-16(21)14-15)12-10-17(11-13-20)22-18(24)8-5-9-19(25)26-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,22,24)
InChIKeyUAUYRGZOTUEQNM-UHFFFAOYSA-N
XLogP2.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate (CID 11537872) is methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)NC1CCC(c2cccc(F)c2)(N(C)C)CC1.
What is the InChIKey of methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate?
The InChIKey is UAUYRGZOTUEQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-23(2)20(15-6-4-7-16(21)14-15)12-10-17(11-13-20)22-18(24)8-5-9-19(25)26-3/h4,6-7,14,17H,5,8-13H2,1-3H3,(H,22,24).
What are the key properties of methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate?
methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate has a molecular weight of 364.46 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)-4-(3-fluorophenyl)cyclohexyl]amino]-5-oxopentanoate is sourced from PubChem (CID 11537872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).