N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride

C31H39ClF3N3O2 — CID 162460031

IUPACN-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride
SMILESCCC(=O)Nc1c(C2CCC(N)CC2)n(CC2CCCCC2)c2ccc(-c3ccccc3OC(F)(F)F)cc12.Cl
InChIInChI=1S/C31H38F3N3O2.ClH/c1-2-28(38)36-29-25-18-22(24-10-6-7-11-27(24)39-31(32,33)34)14-17-26(25)37(19-20-8-4-3-5-9-20)30(29)21-12-15-23(35)16-13-21;/h6-7,10-11,14,17-18,20-21,23H,2-5,8-9,12-13,15-16,19,35H2,1H3,(H,36,38);1H
InChIKeyAONSGUYFNNQRJL-UHFFFAOYSA-N
MW578.12 g/mol
LogP8.54
Rot. Bonds7

About N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride

N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride (PubChem CID 162460031) has the molecular formula C31H39ClF3N3O2 and a molecular weight of 578.12 g/mol. Its IUPAC name is N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride
PubChem CID162460031
Molecular FormulaC31H39ClF3N3O2
Molecular Weight578.12 g/mol
Exact Mass577.27
IUPAC NameN-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride
SMILESCCC(=O)Nc1c(C2CCC(N)CC2)n(CC2CCCCC2)c2ccc(-c3ccccc3OC(F)(F)F)cc12.Cl
InChIInChI=1S/C31H38F3N3O2.ClH/c1-2-28(38)36-29-25-18-22(24-10-6-7-11-27(24)39-31(32,33)34)14-17-26(25)37(19-20-8-4-3-5-9-20)30(29)21-12-15-23(35)16-13-21;/h6-7,10-11,14,17-18,20-21,23H,2-5,8-9,12-13,15-16,19,35H2,1H3,(H,36,38);1H
InChIKeyAONSGUYFNNQRJL-UHFFFAOYSA-N
XLogP8.54
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.12
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride?
The IUPAC name of N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride (CID 162460031) is N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride.
What is the SMILES notation for N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride?
The canonical SMILES for N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride is CCC(=O)Nc1c(C2CCC(N)CC2)n(CC2CCCCC2)c2ccc(-c3ccccc3OC(F)(F)F)cc12.Cl.
What is the InChIKey of N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride?
The InChIKey is AONSGUYFNNQRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O2.ClH/c1-2-28(38)36-29-25-18-22(24-10-6-7-11-27(24)39-31(32,33)34)14-17-26(25)37(19-20-8-4-3-5-9-20)30(29)21-12-15-23(35)16-13-21;/h6-7,10-11,14,17-18,20-21,23H,2-5,8-9,12-13,15-16,19,35H2,1H3,(H,36,38);1H.
What are the key properties of N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride?
N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride has a molecular weight of 578.12 g/mol, XLogP of 8.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminocyclohexyl)-1-(cyclohexylmethyl)-5-[2-(trifluoromethoxy)phenyl]indol-3-yl]propanamide;hydrochloride is sourced from PubChem (CID 162460031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).