2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine

C29H37F6N3O — CID 21256654

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
SMILESCCNCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1OC)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H37F6N3O/c1-3-36-20-27(25-11-7-8-12-26(25)39-2,38-15-13-37(14-16-38)24-9-5-4-6-10-24)21-17-22(28(30,31)32)19-23(18-21)29(33,34)35/h7-8,11-12,17-19,24,36H,3-6,9-10,13-16,20H2,1-2H3
InChIKeyHUTCKDCFAMRWSM-UHFFFAOYSA-N
MW557.62 g/mol
LogP6.54
Rot. Bonds8

About 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine

2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine (PubChem CID 21256654) has the molecular formula C29H37F6N3O and a molecular weight of 557.62 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
PubChem CID21256654
Molecular FormulaC29H37F6N3O
Molecular Weight557.62 g/mol
Exact Mass557.28
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
SMILESCCNCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1OC)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C29H37F6N3O/c1-3-36-20-27(25-11-7-8-12-26(25)39-2,38-15-13-37(14-16-38)24-9-5-4-6-10-24)21-17-22(28(30,31)32)19-23(18-21)29(33,34)35/h7-8,11-12,17-19,24,36H,3-6,9-10,13-16,20H2,1-2H3
InChIKeyHUTCKDCFAMRWSM-UHFFFAOYSA-N
XLogP6.54
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine (CID 21256654) is 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine is CCNCC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1ccccc1OC)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine?
The InChIKey is HUTCKDCFAMRWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F6N3O/c1-3-36-20-27(25-11-7-8-12-26(25)39-2,38-15-13-37(14-16-38)24-9-5-4-6-10-24)21-17-22(28(30,31)32)19-23(18-21)29(33,34)35/h7-8,11-12,17-19,24,36H,3-6,9-10,13-16,20H2,1-2H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine?
2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine has a molecular weight of 557.62 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-2-(4-cyclohexylpiperazin-1-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 21256654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).