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

C20H18ClF3N4O2 — CID 135320735

IUPAC(5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(C#N)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-15(9-25)10-26-11-18(13)30-19(29)28-6-4-27(5-7-28)12-14-8-16(21)2-3-17(14)20(22,23)24/h2-3,8,10-11H,4-7,12H2,1H3
InChIKeyDPVNHRWHGURMDL-UHFFFAOYSA-N
MW438.84 g/mol
LogP4.25
Rot. Bonds3

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

(5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320735) has the molecular formula C20H18ClF3N4O2 and a molecular weight of 438.84 g/mol. Its IUPAC name is (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320735
Molecular FormulaC20H18ClF3N4O2
Molecular Weight438.84 g/mol
Exact Mass438.11
IUPAC Name(5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(C#N)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C20H18ClF3N4O2/c1-13-15(9-25)10-26-11-18(13)30-19(29)28-6-4-27(5-7-28)12-14-8-16(21)2-3-17(14)20(22,23)24/h2-3,8,10-11H,4-7,12H2,1H3
InChIKeyDPVNHRWHGURMDL-UHFFFAOYSA-N
XLogP4.25
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.84
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-cyano-4-methyl-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
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
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 43
CID 135320745
US11129827, Example 42
CID 135320749
US11129827, Example 72
CID 135320809
US11129827, Example 67
CID 135320872
US11129827, Example 71
CID 139318504
US11129827, Example 75
CID 139318506
US11129827, Example 68
CID 139318511
US11129827, Example 78
CID 139318637

Frequently Asked Questions

What is the IUPAC name of (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135320735) is (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(C#N)cncc1OC(=O)N1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DPVNHRWHGURMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O2/c1-13-15(9-25)10-26-11-18(13)30-19(29)28-6-4-27(5-7-28)12-14-8-16(21)2-3-17(14)20(22,23)24/h2-3,8,10-11H,4-7,12H2,1H3.
What are the key properties of (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 438.84 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-4-methyl-3-pyridinyl) 4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).