5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid

C27H32F3IN2O5 — CID 178149091

IUPAC5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
SMILESCc1cc(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cccc(C(F)(F)F)c2)c(C(=O)O)cc1I
InChIInChI=1S/C27H32F3IN2O5/c1-16-11-22(20(24(34)35)13-21(16)31)37-23(18-7-6-8-19(12-18)27(28,29)30)15-32-9-10-33(17(2)14-32)25(36)38-26(3,4)5/h6-8,11-13,17,23H,9-10,14-15H2,1-5H3,(H,34,35)/t17-,23-/m1/s1
InChIKeyJEXZINIHFKXIBL-UZUQRXQVSA-N
MW648.46 g/mol
LogP6.38
Rot. Bonds6

About 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid

5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid (PubChem CID 178149091) has the molecular formula C27H32F3IN2O5 and a molecular weight of 648.46 g/mol. Its IUPAC name is 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
PubChem CID178149091
Molecular FormulaC27H32F3IN2O5
Molecular Weight648.46 g/mol
Exact Mass648.13
IUPAC Name5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid
SMILESCc1cc(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cccc(C(F)(F)F)c2)c(C(=O)O)cc1I
InChIInChI=1S/C27H32F3IN2O5/c1-16-11-22(20(24(34)35)13-21(16)31)37-23(18-7-6-8-19(12-18)27(28,29)30)15-32-9-10-33(17(2)14-32)25(36)38-26(3,4)5/h6-8,11-13,17,23H,9-10,14-15H2,1-5H3,(H,34,35)/t17-,23-/m1/s1
InChIKeyJEXZINIHFKXIBL-UZUQRXQVSA-N
XLogP6.38
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.46
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid?
The IUPAC name of 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid (CID 178149091) is 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid.
What is the SMILES notation for 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid?
The canonical SMILES for 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid is Cc1cc(O[C@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c2cccc(C(F)(F)F)c2)c(C(=O)O)cc1I.
What is the InChIKey of 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid?
The InChIKey is JEXZINIHFKXIBL-UZUQRXQVSA-N. The full InChI is InChI=1S/C27H32F3IN2O5/c1-16-11-22(20(24(34)35)13-21(16)31)37-23(18-7-6-8-19(12-18)27(28,29)30)15-32-9-10-33(17(2)14-32)25(36)38-26(3,4)5/h6-8,11-13,17,23H,9-10,14-15H2,1-5H3,(H,34,35)/t17-,23-/m1/s1.
What are the key properties of 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid?
5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid has a molecular weight of 648.46 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methyl-2-[(1S)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1-[3-(trifluoromethyl)phenyl]ethoxy]benzoic acid is sourced from PubChem (CID 178149091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).