5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid

C27H28F3N5O4S — CID 89217091

IUPAC5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2Sc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O4S/c1-2-3-18-4-6-19(7-5-18)14-33-25(36)23-17-34(24-16-31-22(15-32-24)26(37)38)12-13-35(23)40-21-10-8-20(9-11-21)39-27(28,29)30/h4-11,15-16,23H,2-3,12-14,17H2,1H3,(H,33,36)(H,37,38)/t23-/m1/s1
InChIKeyWELJDZZWOUEPPO-HSZRJFAPSA-N
MW575.61 g/mol
LogP4.54
Rot. Bonds10

About 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid

5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid (PubChem CID 89217091) has the molecular formula C27H28F3N5O4S and a molecular weight of 575.61 g/mol. Its IUPAC name is 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid
PubChem CID89217091
Molecular FormulaC27H28F3N5O4S
Molecular Weight575.61 g/mol
Exact Mass575.18
IUPAC Name5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid
SMILESCCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2Sc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O4S/c1-2-3-18-4-6-19(7-5-18)14-33-25(36)23-17-34(24-16-31-22(15-32-24)26(37)38)12-13-35(23)40-21-10-8-20(9-11-21)39-27(28,29)30/h4-11,15-16,23H,2-3,12-14,17H2,1H3,(H,33,36)(H,37,38)/t23-/m1/s1
InChIKeyWELJDZZWOUEPPO-HSZRJFAPSA-N
XLogP4.54
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408754
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
CID 67411940
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411704
4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
methyl 5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylate;5-[(3R)-3-[(4-propan-2-ylphenyl)methylcarbamoyl]-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 161435677
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995
(2R)-4-(5-amino-2-pyridinyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxylic acid;(4-propylphenyl)methanamine
CID 171931447
(2R)-N-[(4-phenylphenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408441
(2R)-N-[(4-chlorophenyl)methyl]-4-pteridin-7-yl-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67408649
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid (CID 89217091) is 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid is CCCc1ccc(CNC(=O)[C@H]2CN(c3cnc(C(=O)O)cn3)CCN2Sc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid?
The InChIKey is WELJDZZWOUEPPO-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28F3N5O4S/c1-2-3-18-4-6-19(7-5-18)14-33-25(36)23-17-34(24-16-31-22(15-32-24)26(37)38)12-13-35(23)40-21-10-8-20(9-11-21)39-27(28,29)30/h4-11,15-16,23H,2-3,12-14,17H2,1H3,(H,33,36)(H,37,38)/t23-/m1/s1.
What are the key properties of 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid?
5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid has a molecular weight of 575.61 g/mol, XLogP of 4.54, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfanylpiperazin-1-yl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 89217091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).