2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid

C30H34F4N2O5 — CID 122701030

IUPAC2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F4N2O5/c31-24-5-1-20(2-6-24)21-8-11-36(12-9-21)25-7-10-29(41-17-25,22-3-4-22)28(39)35-16-19-13-23(30(32,33)34)15-26(14-19)40-18-27(37)38/h1-2,5-6,13-15,21-22,25H,3-4,7-12,16-18H2,(H,35,39)(H,37,38)/t25-,29+/m1/s1
InChIKeyVSPONWCWSWERCA-IRPSRAIASA-N
MW578.60 g/mol
LogP5.13
Rot. Bonds9

About 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid

2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 122701030) has the molecular formula C30H34F4N2O5 and a molecular weight of 578.60 g/mol. Its IUPAC name is 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID122701030
Molecular FormulaC30H34F4N2O5
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F4N2O5/c31-24-5-1-20(2-6-24)21-8-11-36(12-9-21)25-7-10-29(41-17-25,22-3-4-22)28(39)35-16-19-13-23(30(32,33)34)15-26(14-19)40-18-27(37)38/h1-2,5-6,13-15,21-22,25H,3-4,7-12,16-18H2,(H,35,39)(H,37,38)/t25-,29+/m1/s1
InChIKeyVSPONWCWSWERCA-IRPSRAIASA-N
XLogP5.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid (CID 122701030) is 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1cc(CNC(=O)[C@@]2(C3CC3)CC[C@@H](N3CCC(c4ccc(F)cc4)CC3)CO2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is VSPONWCWSWERCA-IRPSRAIASA-N. The full InChI is InChI=1S/C30H34F4N2O5/c31-24-5-1-20(2-6-24)21-8-11-36(12-9-21)25-7-10-29(41-17-25,22-3-4-22)28(39)35-16-19-13-23(30(32,33)34)15-26(14-19)40-18-27(37)38/h1-2,5-6,13-15,21-22,25H,3-4,7-12,16-18H2,(H,35,39)(H,37,38)/t25-,29+/m1/s1.
What are the key properties of 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid?
2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 578.60 g/mol, XLogP of 5.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(2S,5R)-2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]oxane-2-carbonyl]amino]methyl]-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 122701030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).