4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid

C32H26F6N2O4 — CID 54102567

IUPAC4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](OCc3cnc4ccccc4c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H26F6N2O4/c33-31(34,35)24-13-23(14-25(15-24)32(36,37)38)29(41)40-10-9-27(16-26(40)12-19-5-7-21(8-6-19)30(42)43)44-18-20-11-22-3-1-2-4-28(22)39-17-20/h1-8,11,13-15,17,26-27H,9-10,12,16,18H2,(H,42,43)/t26-,27+/m1/s1
InChIKeyNBNNUYOEVYEPNE-SXOMAYOGSA-N
MW616.56 g/mol
LogP7.40
Rot. Bonds7

About 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid

4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid (PubChem CID 54102567) has the molecular formula C32H26F6N2O4 and a molecular weight of 616.56 g/mol. Its IUPAC name is 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid
PubChem CID54102567
Molecular FormulaC32H26F6N2O4
Molecular Weight616.56 g/mol
Exact Mass616.18
IUPAC Name4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2C[C@@H](OCc3cnc4ccccc4c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H26F6N2O4/c33-31(34,35)24-13-23(14-25(15-24)32(36,37)38)29(41)40-10-9-27(16-26(40)12-19-5-7-21(8-6-19)30(42)43)44-18-20-11-22-3-1-2-4-28(22)39-17-20/h1-8,11,13-15,17,26-27H,9-10,12,16,18H2,(H,42,43)/t26-,27+/m1/s1
InChIKeyNBNNUYOEVYEPNE-SXOMAYOGSA-N
XLogP7.40
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid (CID 54102567) is 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2C[C@@H](OCc3cnc4ccccc4c3)CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid?
The InChIKey is NBNNUYOEVYEPNE-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H26F6N2O4/c33-31(34,35)24-13-23(14-25(15-24)32(36,37)38)29(41)40-10-9-27(16-26(40)12-19-5-7-21(8-6-19)30(42)43)44-18-20-11-22-3-1-2-4-28(22)39-17-20/h1-8,11,13-15,17,26-27H,9-10,12,16,18H2,(H,42,43)/t26-,27+/m1/s1.
What are the key properties of 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid?
4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid has a molecular weight of 616.56 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S)-1-[3,5-bis(trifluoromethyl)benzoyl]-4-(quinolin-3-ylmethoxy)piperidin-2-yl]methyl]benzoic acid is sourced from PubChem (CID 54102567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).