4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride

C28H43ClF3N3O — CID 23142962

IUPAC4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride
SMILESCC(C)(C)C1CC=C(c2cc(N3CCOCC3)ccc2N2CCN(CCCC(F)(F)F)CC2)CC1.Cl
InChIInChI=1S/C28H42F3N3O.ClH/c1-27(2,3)23-7-5-22(6-8-23)25-21-24(33-17-19-35-20-18-33)9-10-26(25)34-15-13-32(14-16-34)12-4-11-28(29,30)31;/h5,9-10,21,23H,4,6-8,11-20H2,1-3H3;1H
InChIKeyMVEVZMCXVOHYCB-UHFFFAOYSA-N
MW530.12 g/mol
LogP6.64
Rot. Bonds6

About 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride

4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride (PubChem CID 23142962) has the molecular formula C28H43ClF3N3O and a molecular weight of 530.12 g/mol. Its IUPAC name is 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride
PubChem CID23142962
Molecular FormulaC28H43ClF3N3O
Molecular Weight530.12 g/mol
Exact Mass529.30
IUPAC Name4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride
SMILESCC(C)(C)C1CC=C(c2cc(N3CCOCC3)ccc2N2CCN(CCCC(F)(F)F)CC2)CC1.Cl
InChIInChI=1S/C28H42F3N3O.ClH/c1-27(2,3)23-7-5-22(6-8-23)25-21-24(33-17-19-35-20-18-33)9-10-26(25)34-15-13-32(14-16-34)12-4-11-28(29,30)31;/h5,9-10,21,23H,4,6-8,11-20H2,1-3H3;1H
InChIKeyMVEVZMCXVOHYCB-UHFFFAOYSA-N
XLogP6.64
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.12
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride?
The IUPAC name of 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride (CID 23142962) is 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride?
The canonical SMILES for 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride is CC(C)(C)C1CC=C(c2cc(N3CCOCC3)ccc2N2CCN(CCCC(F)(F)F)CC2)CC1.Cl.
What is the InChIKey of 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride?
The InChIKey is MVEVZMCXVOHYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F3N3O.ClH/c1-27(2,3)23-7-5-22(6-8-23)25-21-24(33-17-19-35-20-18-33)9-10-26(25)34-15-13-32(14-16-34)12-4-11-28(29,30)31;/h5,9-10,21,23H,4,6-8,11-20H2,1-3H3;1H.
What are the key properties of 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride?
4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride has a molecular weight of 530.12 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylcyclohexen-1-yl)-4-[4-(4,4,4-trifluorobutyl)piperazin-1-yl]phenyl]morpholine;hydrochloride is sourced from PubChem (CID 23142962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).