(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

C32H40F5N3O2 — CID 59963195

About (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (PubChem CID 59963195) has the molecular formula C32H40F5N3O2 and a molecular weight of 593.68 g/mol. Its IUPAC name is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• PubChem CID: 59963195
• Molecular Formula: C32H40F5N3O2
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.30
• IUPAC Name: (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid
• SMILES: Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)nc3)CC2)c1
• InChI: InChI=1S/C32H40F5N3O2/c1-21-3-2-4-24(15-21)27-20-40(28(30(41)42)16-23-5-6-23)19-25(27)18-39-13-10-22(11-14-39)9-12-31(33,34)26-7-8-29(38-17-26)32(35,36)37/h2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42)/t25-,27+,28+/m0/s1
• InChIKey: XJQPMIHAGGHMJG-KJYTXNCISA-N
• XLogP: 6.96
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The IUPAC name of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid (CID 59963195) is (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid.

What is the SMILES notation for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The canonical SMILES for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is Cc1cccc([C@H]2CN([C@H](CC3CC3)C(=O)O)C[C@@H]2CN2CCC(CCC(F)(F)c3ccc(C(F)(F)F)nc3)CC2)c1.

What is the InChIKey of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

The InChIKey is XJQPMIHAGGHMJG-KJYTXNCISA-N. The full InChI is InChI=1S/C32H40F5N3O2/c1-21-3-2-4-24(15-21)27-20-40(28(30(41)42)16-23-5-6-23)19-25(27)18-39-13-10-22(11-14-39)9-12-31(33,34)26-7-8-29(38-17-26)32(35,36)37/h2-4,7-8,15,17,22-23,25,27-28H,5-6,9-14,16,18-20H2,1H3,(H,41,42)/t25-,27+,28+/m0/s1.

What are the key properties of (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid?

(2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid has a molecular weight of 593.68 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-cyclopropyl-2-[(3S,4S)-3-[[4-[3,3-difluoro-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]piperidin-1-yl]methyl]-4-(3-methylphenyl)pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 59963195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).