N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

C29H31F3N4O3 — CID 162660785

IUPACN-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C29H31F3N4O3/c1-3-38-17-26(34-28-36-35-27(39-28)20-8-11-22(37-2)12-9-20)19-6-4-18(5-7-19)23-14-15-33-25-13-10-21(16-24(23)25)29(30,31)32/h8-16,18-19,26H,3-7,17H2,1-2H3,(H,34,36)
InChIKeyPSCPZDYDBPJXBM-UHFFFAOYSA-N
MW540.59 g/mol
LogP7.10
Rot. Bonds9

About N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine

N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 162660785) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID162660785
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC NameN-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1
InChIInChI=1S/C29H31F3N4O3/c1-3-38-17-26(34-28-36-35-27(39-28)20-8-11-22(37-2)12-9-20)19-6-4-18(5-7-19)23-14-15-33-25-13-10-21(16-24(23)25)29(30,31)32/h8-16,18-19,26H,3-7,17H2,1-2H3,(H,34,36)
InChIKeyPSCPZDYDBPJXBM-UHFFFAOYSA-N
XLogP7.10
TPSA82.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine (CID 162660785) is N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is CCOCC(Nc1nnc(-c2ccc(OC)cc2)o1)C1CCC(c2ccnc3ccc(C(F)(F)F)cc23)CC1.
What is the InChIKey of N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is PSCPZDYDBPJXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O3/c1-3-38-17-26(34-28-36-35-27(39-28)20-8-11-22(37-2)12-9-20)19-6-4-18(5-7-19)23-14-15-33-25-13-10-21(16-24(23)25)29(30,31)32/h8-16,18-19,26H,3-7,17H2,1-2H3,(H,34,36).
What are the key properties of N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine?
N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 540.59 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-ethoxy-1-[4-[6-(trifluoromethyl)quinolin-4-yl]cyclohexyl]ethyl]-5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 162660785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).