(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide

C19H17ClF4N4O3 — CID 10115523

IUPAC(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C19H17ClF4N4O3/c1-11-10-27(16-14(20)3-2-6-25-16)7-8-28(11)17(29)26-12-4-5-15-13(9-12)18(21,22)31-19(23,24)30-15/h2-6,9,11H,7-8,10H2,1H3,(H,26,29)/t11-/m1/s1
InChIKeyVSFAEPCHPMFBES-LLVKDONJSA-N
MW460.82 g/mol
LogP4.49
Rot. Bonds2

About (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide

(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide (PubChem CID 10115523) has the molecular formula C19H17ClF4N4O3 and a molecular weight of 460.82 g/mol. Its IUPAC name is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
PubChem CID10115523
Molecular FormulaC19H17ClF4N4O3
Molecular Weight460.82 g/mol
Exact Mass460.09
IUPAC Name(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C19H17ClF4N4O3/c1-11-10-27(16-14(20)3-2-6-25-16)7-8-28(11)17(29)26-12-4-5-15-13(9-12)18(21,22)31-19(23,24)30-15/h2-6,9,11H,7-8,10H2,1H3,(H,26,29)/t11-/m1/s1
InChIKeyVSFAEPCHPMFBES-LLVKDONJSA-N
XLogP4.49
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.82
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide?
The IUPAC name of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide (CID 10115523) is (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide?
The canonical SMILES for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide is C[C@@H]1CN(c2ncccc2Cl)CCN1C(=O)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide?
The InChIKey is VSFAEPCHPMFBES-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClF4N4O3/c1-11-10-27(16-14(20)3-2-6-25-16)7-8-28(11)17(29)26-12-4-5-15-13(9-12)18(21,22)31-19(23,24)30-15/h2-6,9,11H,7-8,10H2,1H3,(H,26,29)/t11-/m1/s1.
What are the key properties of (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide?
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide has a molecular weight of 460.82 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 10115523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).