3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

C33H53F3N4O2 — CID 69022303

IUPAC3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCN1CCN(C(=O)CCC2CCCCC2)CC1.CCCN1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O.C16H30N2O/c1-2-9-21-10-12-22(13-11-21)16(23)8-5-14-3-6-15(7-4-14)17(18,19)20;1-2-10-17-11-13-18(14-12-17)16(19)9-8-15-6-4-3-5-7-15/h3-4,6-7H,2,5,8-13H2,1H3;15H,2-14H2,1H3
InChIKeyUUHNMQDUUOICIC-UHFFFAOYSA-N
MW594.81 g/mol
LogP6.09
Rot. Bonds10

About 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one

3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 69022303) has the molecular formula C33H53F3N4O2 and a molecular weight of 594.81 g/mol. Its IUPAC name is 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
PubChem CID69022303
Molecular FormulaC33H53F3N4O2
Molecular Weight594.81 g/mol
Exact Mass594.41
IUPAC Name3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
SMILESCCCN1CCN(C(=O)CCC2CCCCC2)CC1.CCCN1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O.C16H30N2O/c1-2-9-21-10-12-22(13-11-21)16(23)8-5-14-3-6-15(7-4-14)17(18,19)20;1-2-10-17-11-13-18(14-12-17)16(19)9-8-15-6-4-3-5-7-15/h3-4,6-7H,2,5,8-13H2,1H3;15H,2-14H2,1H3
InChIKeyUUHNMQDUUOICIC-UHFFFAOYSA-N
XLogP6.09
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.81
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one (CID 69022303) is 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is CCCN1CCN(C(=O)CCC2CCCCC2)CC1.CCCN1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is UUHNMQDUUOICIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O.C16H30N2O/c1-2-9-21-10-12-22(13-11-21)16(23)8-5-14-3-6-15(7-4-14)17(18,19)20;1-2-10-17-11-13-18(14-12-17)16(19)9-8-15-6-4-3-5-7-15/h3-4,6-7H,2,5,8-13H2,1H3;15H,2-14H2,1H3.
What are the key properties of 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one?
3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 594.81 g/mol, XLogP of 6.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 69022303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).