(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

C20H18F4N4O2 — CID 139318637

IUPAC(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C#N)c1
InChIInChI=1S/C20H18F4N4O2/c1-13-11-27(12-14-4-16(20(22,23)24)7-17(21)5-14)2-3-28(13)19(29)30-18-6-15(8-25)9-26-10-18/h4-7,9-10,13H,2-3,11-12H2,1H3/t13-/m1/s1
InChIKeyLQUZFLKHCPYJMZ-CYBMUJFWSA-N
MW422.38 g/mol
LogP3.82
Rot. Bonds3

About (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate

(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 139318637) has the molecular formula C20H18F4N4O2 and a molecular weight of 422.38 g/mol. Its IUPAC name is (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID139318637
Molecular FormulaC20H18F4N4O2
Molecular Weight422.38 g/mol
Exact Mass422.14
IUPAC Name(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C#N)c1
InChIInChI=1S/C20H18F4N4O2/c1-13-11-27(12-14-4-16(20(22,23)24)7-17(21)5-14)2-3-28(13)19(29)30-18-6-15(8-25)9-26-10-18/h4-7,9-10,13H,2-3,11-12H2,1H3/t13-/m1/s1
InChIKeyLQUZFLKHCPYJMZ-CYBMUJFWSA-N
XLogP3.82
TPSA69.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 139318637) is (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(F)cc(C(F)(F)F)c2)CCN1C(=O)Oc1cncc(C#N)c1.
What is the InChIKey of (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LQUZFLKHCPYJMZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18F4N4O2/c1-13-11-27(12-14-4-16(20(22,23)24)7-17(21)5-14)2-3-28(13)19(29)30-18-6-15(8-25)9-26-10-18/h4-7,9-10,13H,2-3,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
(5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 422.38 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyano-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139318637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).