3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one

C47H57F3N2O3 — CID 129247942

IUPAC3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one
SMILESCC(=O)C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(C)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C47H57F3N2O3/c1-36(53)45(55-44-29-25-42(26-30-44)52(33-39-19-11-5-12-20-39)34-40-21-13-6-14-22-40)46(2,47(48,49)50)35-54-43-27-23-41(24-28-43)51(31-37-15-7-3-8-16-37)32-38-17-9-4-10-18-38/h3-22,41-45H,23-35H2,1-2H3
InChIKeyWSLFDOWZMDVVAQ-UHFFFAOYSA-N
MW754.98 g/mol
LogP10.57
Rot. Bonds17

About 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one

3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one (PubChem CID 129247942) has the molecular formula C47H57F3N2O3 and a molecular weight of 754.98 g/mol. Its IUPAC name is 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one.

Molecular Properties

Compound Name3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one
PubChem CID129247942
Molecular FormulaC47H57F3N2O3
Molecular Weight754.98 g/mol
Exact Mass754.43
IUPAC Name3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one
SMILESCC(=O)C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(C)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F
InChIInChI=1S/C47H57F3N2O3/c1-36(53)45(55-44-29-25-42(26-30-44)52(33-39-19-11-5-12-20-39)34-40-21-13-6-14-22-40)46(2,47(48,49)50)35-54-43-27-23-41(24-28-43)51(31-37-15-7-3-8-16-37)32-38-17-9-4-10-18-38/h3-22,41-45H,23-35H2,1-2H3
InChIKeyWSLFDOWZMDVVAQ-UHFFFAOYSA-N
XLogP10.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one?
The IUPAC name of 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one (CID 129247942) is 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one.
What is the SMILES notation for 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one?
The canonical SMILES for 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one is CC(=O)C(OC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(C)(COC1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1)C(F)(F)F.
What is the InChIKey of 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one?
The InChIKey is WSLFDOWZMDVVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57F3N2O3/c1-36(53)45(55-44-29-25-42(26-30-44)52(33-39-19-11-5-12-20-39)34-40-21-13-6-14-22-40)46(2,47(48,49)50)35-54-43-27-23-41(24-28-43)51(31-37-15-7-3-8-16-37)32-38-17-9-4-10-18-38/h3-22,41-45H,23-35H2,1-2H3.
What are the key properties of 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one?
3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one has a molecular weight of 754.98 g/mol, XLogP of 10.57, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dibenzylamino)cyclohexyl]oxy-4-[[4-(dibenzylamino)cyclohexyl]oxymethyl]-5,5,5-trifluoro-4-methylpentan-2-one is sourced from PubChem (CID 129247942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).