sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate

C25H27FN3NaO5 — CID 54582210

IUPACsodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H28FN3O5.Na/c1-16-23(25(34)27-15-17-5-3-2-4-6-17)28-24(18-7-9-19(26)10-8-18)29(16)12-11-20(30)13-21(31)14-22(32)33;/h2-10,20-21,30-31H,11-15H2,1H3,(H,27,34)(H,32,33);/q;+1/p-1/t20-,21-;/m1./s1
InChIKeyCVVPFHBMRMDFKG-MUCZFFFMSA-M
MW491.50 g/mol
LogP-1.43
Rot. Bonds11

About sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate

sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate (PubChem CID 54582210) has the molecular formula C25H27FN3NaO5 and a molecular weight of 491.50 g/mol. Its IUPAC name is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate.

Molecular Properties

Compound Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate
PubChem CID54582210
Molecular FormulaC25H27FN3NaO5
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Namesodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate
SMILESCc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+]
InChIInChI=1S/C25H28FN3O5.Na/c1-16-23(25(34)27-15-17-5-3-2-4-6-17)28-24(18-7-9-19(26)10-8-18)29(16)12-11-20(30)13-21(31)14-22(32)33;/h2-10,20-21,30-31H,11-15H2,1H3,(H,27,34)(H,32,33);/q;+1/p-1/t20-,21-;/m1./s1
InChIKeyCVVPFHBMRMDFKG-MUCZFFFMSA-M
XLogP-1.43
TPSA127.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

CID 11612975
CID 11612975
CID 11271941
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CID 23687339
CID 23687339
CID 24901662
CID 24901662
CID 54582211
CID 54582211
CID 54582212
CID 54582212
CID 24812713
CID 24812713
CID 24901661
CID 24901661
CID 24901663
CID 24901663
CID 24901664
CID 24901664
CID 24901665
CID 24901665
CID 53238555
CID 53238555

Frequently Asked Questions

What is the IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The IUPAC name of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate (CID 54582210) is sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate.
What is the SMILES notation for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The canonical SMILES for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate is Cc1c(C(=O)NCc2ccccc2)nc(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate?
The InChIKey is CVVPFHBMRMDFKG-MUCZFFFMSA-M. The full InChI is InChI=1S/C25H28FN3O5.Na/c1-16-23(25(34)27-15-17-5-3-2-4-6-17)28-24(18-7-9-19(26)10-8-18)29(16)12-11-20(30)13-21(31)14-22(32)33;/h2-10,20-21,30-31H,11-15H2,1H3,(H,27,34)(H,32,33);/q;+1/p-1/t20-,21-;/m1./s1.
What are the key properties of sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate?
sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate has a molecular weight of 491.50 g/mol, XLogP of -1.43, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3R,5R)-7-[4-(benzylcarbamoyl)-2-(4-fluorophenyl)-5-methylimidazol-1-yl]-3,5-dihydroxyheptanoate is sourced from PubChem (CID 54582210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).