1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

C23H19ClF6N2O2 — CID 118729361

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H19ClF6N2O2/c24-16-5-6-17-15(12-16)4-3-14-2-1-9-31-19(14)18(17)13-7-10-32(11-8-13)21(33)34-20(22(25,26)27)23(28,29)30/h1-2,5-6,9,12,20H,3-4,7-8,10-11H2
InChIKeyLZDXESWSPLDXKU-UHFFFAOYSA-N
MW504.86 g/mol
LogP6.36
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (PubChem CID 118729361) has the molecular formula C23H19ClF6N2O2 and a molecular weight of 504.86 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
PubChem CID118729361
Molecular FormulaC23H19ClF6N2O2
Molecular Weight504.86 g/mol
Exact Mass504.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C23H19ClF6N2O2/c24-16-5-6-17-15(12-16)4-3-14-2-1-9-31-19(14)18(17)13-7-10-32(11-8-13)21(33)34-20(22(25,26)27)23(28,29)30/h1-2,5-6,9,12,20H,3-4,7-8,10-11H2
InChIKeyLZDXESWSPLDXKU-UHFFFAOYSA-N
XLogP6.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.86
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Loratadine
CID 3957
Sch 37370
CID 60680
Sch 40338
CID 9950564
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663
N-Methyldesloratadine
CID 31843
Deschloro Loratadine
CID 12884174
13-Chloro-2-[1-(cyclopropylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155519275
13-Chloro-2-[1-(cyclobutylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155567541
13-Chloro-2-(1-cyclopropylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 155567448
Ethyl 4-(8-chloro-5,6-dihydro-4-(hydroxymethyl)-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-1-piperidinecarboxylate
CID 4161540

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate (CID 118729361) is 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
The InChIKey is LZDXESWSPLDXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF6N2O2/c24-16-5-6-17-15(12-16)4-3-14-2-1-9-31-19(14)18(17)13-7-10-32(11-8-13)21(33)34-20(22(25,26)27)23(28,29)30/h1-2,5-6,9,12,20H,3-4,7-8,10-11H2.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate has a molecular weight of 504.86 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate is sourced from PubChem (CID 118729361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).