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

C20H21F4N3O2 — CID 139318504

IUPAC(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(F)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c1-13-11-26(12-15-4-3-5-18(14(15)2)20(22,23)24)6-7-27(13)19(28)29-17-8-16(21)9-25-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyDSAUXAKQSIMJCH-CYBMUJFWSA-N
MW411.40 g/mol
LogP4.25
Rot. Bonds3

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

(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 139318504) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID139318504
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCc1c(CN2CCN(C(=O)Oc3cncc(F)c3)[C@H](C)C2)cccc1C(F)(F)F
InChIInChI=1S/C20H21F4N3O2/c1-13-11-26(12-15-4-3-5-18(14(15)2)20(22,23)24)6-7-27(13)19(28)29-17-8-16(21)9-25-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m1/s1
InChIKeyDSAUXAKQSIMJCH-CYBMUJFWSA-N
XLogP4.25
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 139318504) is (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is Cc1c(CN2CCN(C(=O)Oc3cncc(F)c3)[C@H](C)C2)cccc1C(F)(F)F.
What is the InChIKey of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is DSAUXAKQSIMJCH-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c1-13-11-26(12-15-4-3-5-18(14(15)2)20(22,23)24)6-7-27(13)19(28)29-17-8-16(21)9-25-10-17/h3-5,8-10,13H,6-7,11-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-3-pyridinyl) (2R)-2-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 139318504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).