sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate

C27H29F3N3NaO3S — CID 23683306

IUPACsodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)[O-])cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C.[Na+]
InChIInChI=1S/C27H30F3N3O3S.Na/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36;/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36);/q;+1/p-1
InChIKeyNLXSGSPXEKAJTM-UHFFFAOYSA-M
MW555.60 g/mol
LogP2.94
Rot. Bonds10

About sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate

sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate (PubChem CID 23683306) has the molecular formula C27H29F3N3NaO3S and a molecular weight of 555.60 g/mol. Its IUPAC name is sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namesodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate
PubChem CID23683306
Molecular FormulaC27H29F3N3NaO3S
Molecular Weight555.60 g/mol
Exact Mass555.18
IUPAC Namesodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)[O-])cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C.[Na+]
InChIInChI=1S/C27H30F3N3O3S.Na/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36;/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36);/q;+1/p-1
InChIKeyNLXSGSPXEKAJTM-UHFFFAOYSA-M
XLogP2.94
TPSA87.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate?
The IUPAC name of sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate (CID 23683306) is sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate.
What is the SMILES notation for sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate?
The canonical SMILES for sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)[O-])cc2)nc(C(=O)Nc2ccc(C(F)(F)F)cc2)c1C.[Na+].
What is the InChIKey of sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate?
The InChIKey is NLXSGSPXEKAJTM-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H30F3N3O3S.Na/c1-5-6-7-16-33-17(2)22(24(34)31-20-12-10-19(11-13-20)27(28,29)30)32-23(33)18-8-14-21(15-9-18)37-26(3,4)25(35)36;/h8-15H,5-7,16H2,1-4H3,(H,31,34)(H,35,36);/q;+1/p-1.
What are the key properties of sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate?
sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate has a molecular weight of 555.60 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-methyl-2-[4-[5-methyl-1-pentyl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 23683306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).