(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C33H42F3NO4 — CID 170654418

About (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 170654418) has the molecular formula C33H42F3NO4 and a molecular weight of 573.70 g/mol. Its IUPAC name is (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 170654418
• Molecular Formula: C33H42F3NO4
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.31
• IUPAC Name: (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• SMILES: C[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(C(C)(C)C)ccc3OC(F)(F)F)CC1)CC2)C1CC1
• InChI: InChI=1S/C33H42F3NO4/c1-20(31(38)39)30(23-6-7-23)24-8-5-21-9-11-27(40-29(21)18-24)22-13-15-37(16-14-22)19-25-17-26(32(2,3)4)10-12-28(25)41-33(34,35)36/h5,8,10,12,17-18,20,22-23,27,30H,6-7,9,11,13-16,19H2,1-4H3,(H,38,39)/t20-,27+,30-/m0/s1
• InChIKey: NKNDAGFQOZYZTN-NIQOGTEGSA-N
• XLogP: 7.70
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 170654418) is (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)O[C@@H](C1CCN(Cc3cc(C(C)(C)C)ccc3OC(F)(F)F)CC1)CC2)C1CC1.

What is the InChIKey of (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

The InChIKey is NKNDAGFQOZYZTN-NIQOGTEGSA-N. The full InChI is InChI=1S/C33H42F3NO4/c1-20(31(38)39)30(23-6-7-23)24-8-5-21-9-11-27(40-29(21)18-24)22-13-15-37(16-14-22)19-25-17-26(32(2,3)4)10-12-28(25)41-33(34,35)36/h5,8,10,12,17-18,20,22-23,27,30H,6-7,9,11,13-16,19H2,1-4H3,(H,38,39)/t20-,27+,30-/m0/s1.

What are the key properties of (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?

(2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 573.70 g/mol, XLogP of 7.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2R)-2-[1-[[5-tert-butyl-2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 170654418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).