(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C28H29F6NO3 — CID 170654432

About (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 170654432) has the molecular formula C28H29F6NO3 and a molecular weight of 541.53 g/mol. Its IUPAC name is (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
• PubChem CID: 170654432
• Molecular Formula: C28H29F6NO3
• Molecular Weight: 541.53 g/mol
• Exact Mass: 541.21
• IUPAC Name: (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-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](C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CC2)C1CC1
• InChI: InChI=1S/C28H29F6NO3/c1-15(26(36)37)25(17-3-4-17)18-5-2-16-6-9-23(38-24(16)11-18)20-13-35(14-20)12-19-10-21(27(29,30)31)7-8-22(19)28(32,33)34/h2,5,7-8,10-11,15,17,20,23,25H,3-4,6,9,12-14H2,1H3,(H,36,37)/t15-,23-,25-/m0/s1
• InChIKey: RGZDXZNKUNQHGZ-RKPBBICVSA-N
• XLogP: 6.76
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 170654432) is (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

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

The canonical SMILES for (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-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](C1CN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C1)CC2)C1CC1.

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

The InChIKey is RGZDXZNKUNQHGZ-RKPBBICVSA-N. The full InChI is InChI=1S/C28H29F6NO3/c1-15(26(36)37)25(17-3-4-17)18-5-2-16-6-9-23(38-24(16)11-18)20-13-35(14-20)12-19-10-21(27(29,30)31)7-8-22(19)28(32,33)34/h2,5,7-8,10-11,15,17,20,23,25H,3-4,6,9,12-14H2,1H3,(H,36,37)/t15-,23-,25-/m0/s1.

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

(2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 541.53 g/mol, XLogP of 6.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[(2S)-2-[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]azetidin-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 170654432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).