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

C19H20F4N4O2 — CID 139318703

IUPAC(5-amino-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(N)c1
InChIInChI=1S/C19H20F4N4O2/c1-12-10-26(11-13-4-14(19(21,22)23)6-15(20)5-13)2-3-27(12)18(28)29-17-7-16(24)8-25-9-17/h4-9,12H,2-3,10-11,24H2,1H3/t12-/m1/s1
InChIKeyYZBQFTLELRARSJ-GFCCVEGCSA-N
MW412.39 g/mol
LogP3.53
Rot. Bonds3

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

(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 139318703) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID139318703
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name(5-amino-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(N)c1
InChIInChI=1S/C19H20F4N4O2/c1-12-10-26(11-13-4-14(19(21,22)23)6-15(20)5-13)2-3-27(12)18(28)29-17-7-16(24)8-25-9-17/h4-9,12H,2-3,10-11,24H2,1H3/t12-/m1/s1
InChIKeyYZBQFTLELRARSJ-GFCCVEGCSA-N
XLogP3.53
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 139318703) is (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for (5-amino-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(N)c1.
What is the InChIKey of (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is YZBQFTLELRARSJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-12-10-26(11-13-4-14(19(21,22)23)6-15(20)5-13)2-3-27(12)18(28)29-17-7-16(24)8-25-9-17/h4-9,12H,2-3,10-11,24H2,1H3/t12-/m1/s1.
What are the key properties of (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate?
(5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-pyridinyl) (2R)-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 139318703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).