(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid

C16H21ClF3N5O3 — CID 175776849

IUPAC(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid
SMILESCNC(=O)C1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1ncc(C(F)(F)F)nc1Cl
InChIInChI=1S/C16H21ClF3N5O3/c1-15(2,3)10-9(13(26)21-4)24(5-6-25(10)14(27)28)12-11(17)23-8(7-22-12)16(18,19)20/h7,9-10H,5-6H2,1-4H3,(H,21,26)(H,27,28)/t9?,10-/m0/s1
InChIKeyJHMJFOQBCUMYTC-AXDSSHIGSA-N
MW423.82 g/mol
LogP2.48
Rot. Bonds2

About (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid

(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid (PubChem CID 175776849) has the molecular formula C16H21ClF3N5O3 and a molecular weight of 423.82 g/mol. Its IUPAC name is (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid
PubChem CID175776849
Molecular FormulaC16H21ClF3N5O3
Molecular Weight423.82 g/mol
Exact Mass423.13
IUPAC Name(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid
SMILESCNC(=O)C1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1ncc(C(F)(F)F)nc1Cl
InChIInChI=1S/C16H21ClF3N5O3/c1-15(2,3)10-9(13(26)21-4)24(5-6-25(10)14(27)28)12-11(17)23-8(7-22-12)16(18,19)20/h7,9-10H,5-6H2,1-4H3,(H,21,26)(H,27,28)/t9?,10-/m0/s1
InChIKeyJHMJFOQBCUMYTC-AXDSSHIGSA-N
XLogP2.48
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 170428547
2-tert-butyl-4-[6,7-dichloro-1-(4,6-diethylpyrimidin-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175013484
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(3S)-2-tert-butyl-3-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 86616786
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(3R,4R)-2-tert-butyl-3-[(6-chloropyrazin-2-yl)amino]-4-methylpyrrolidine-1-carboxylic acid
CID 87098827
(3S)-2-tert-butyl-3,4-dimethylpiperazine-1-carboxylic acid
CID 66936309
1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 78965989
1-(2,5-dichloropyrimidin-4-yl)-N-methylpiperidine-2-carboxamide
CID 79632083
(11S)-13-tert-butyl-5-(trifluoromethyl)-9-oxa-1,3,6,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2,4,6-triene
CID 171587678
1-[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]-N-methylpyrrolidine-2-carboxamide
CID 114564561
2-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]amino]-2-methylpropanoic acid
CID 120515805

Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid (CID 175776849) is (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid is CNC(=O)C1[C@@H](C(C)(C)C)N(C(=O)O)CCN1c1ncc(C(F)(F)F)nc1Cl.
What is the InChIKey of (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid?
The InChIKey is JHMJFOQBCUMYTC-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H21ClF3N5O3/c1-15(2,3)10-9(13(26)21-4)24(5-6-25(10)14(27)28)12-11(17)23-8(7-22-12)16(18,19)20/h7,9-10H,5-6H2,1-4H3,(H,21,26)(H,27,28)/t9?,10-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid?
(2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid has a molecular weight of 423.82 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-4-[3-chloro-5-(trifluoromethyl)pyrazin-2-yl]-3-(methylcarbamoyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175776849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).