[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H16ClF6N3O2 — CID 135320751

IUPAC[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H16ClF6N3O2/c20-14-1-2-16(19(24,25)26)12(7-14)11-28-3-5-29(6-4-28)17(30)31-15-8-13(9-27-10-15)18(21,22)23/h1-2,7-10H,3-6,11H2
InChIKeyRVAAQHBDLPYVRL-UHFFFAOYSA-N
MW467.80 g/mol
LogP5.09
Rot. Bonds3

About [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320751) has the molecular formula C19H16ClF6N3O2 and a molecular weight of 467.80 g/mol. Its IUPAC name is [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320751
Molecular FormulaC19H16ClF6N3O2
Molecular Weight467.80 g/mol
Exact Mass467.08
IUPAC Name[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(Oc1cncc(C(F)(F)F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C19H16ClF6N3O2/c20-14-1-2-16(19(24,25)26)12(7-14)11-28-3-5-29(6-4-28)17(30)31-15-8-13(9-27-10-15)18(21,22)23/h1-2,7-10H,3-6,11H2
InChIKeyRVAAQHBDLPYVRL-UHFFFAOYSA-N
XLogP5.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Pyridin-3-yl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10550827
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10598920
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
pyridin-3-yl 4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10717718
Phenyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56665859
pyridin-3-yl 4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10574866
3-Methoxy Loratadine
CID 18382725
US11129827, Example 73
CID 135320735
US11129827, Example 43
CID 135320745
US11129827, Example 10
CID 135320747
US11129827, Example 42
CID 135320749
US11129827, Example 72
CID 135320809

Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135320751) is [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(Oc1cncc(C(F)(F)F)c1)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RVAAQHBDLPYVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF6N3O2/c20-14-1-2-16(19(24,25)26)12(7-14)11-28-3-5-29(6-4-28)17(30)31-15-8-13(9-27-10-15)18(21,22)23/h1-2,7-10H,3-6,11H2.
What are the key properties of [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
[5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 467.80 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-3-pyridinyl] 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).