2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid

C25H29F4NO5 — CID 19037379

IUPAC2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H29F4NO5/c1-24(2,3)35-23(34)30-20(13-16-4-8-18(9-5-16)25(27,28)29)21(31)14-17(22(32)33)12-15-6-10-19(26)11-7-15/h4-11,17,20-21,31H,12-14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyCCQUZMQTFURGLH-UHFFFAOYSA-N
MW499.50 g/mol
LogP4.97
Rot. Bonds9

About 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid

2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 19037379) has the molecular formula C25H29F4NO5 and a molecular weight of 499.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID19037379
Molecular FormulaC25H29F4NO5
Molecular Weight499.50 g/mol
Exact Mass499.20
IUPAC Name2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C25H29F4NO5/c1-24(2,3)35-23(34)30-20(13-16-4-8-18(9-5-16)25(27,28)29)21(31)14-17(22(32)33)12-15-6-10-19(26)11-7-15/h4-11,17,20-21,31H,12-14H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyCCQUZMQTFURGLH-UHFFFAOYSA-N
XLogP4.97
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid (CID 19037379) is 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(O)CC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is CCQUZMQTFURGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4NO5/c1-24(2,3)35-23(34)30-20(13-16-4-8-18(9-5-16)25(27,28)29)21(31)14-17(22(32)33)12-15-6-10-19(26)11-7-15/h4-11,17,20-21,31H,12-14H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 499.50 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 19037379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).