(2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid

C31H45F2N3O2 — CID 142021359

About (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid

(2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid (PubChem CID 142021359) has the molecular formula C31H45F2N3O2 and a molecular weight of 529.72 g/mol. Its IUPAC name is (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid
• PubChem CID: 142021359
• Molecular Formula: C31H45F2N3O2
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.35
• IUPAC Name: (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid
• SMILES: CC1C=CC(F)=CC1[C@H]1CN([C@@H](C(=O)O)C(C)C)C[C@@H]1CN1CCC(CCCc2ccc(N)c(F)c2)CC1
• InChI: InChI=1S/C31H45F2N3O2/c1-20(2)30(31(37)38)36-18-24(27(19-36)26-16-25(32)9-7-21(26)3)17-35-13-11-22(12-14-35)5-4-6-23-8-10-29(34)28(33)15-23/h7-10,15-16,20-22,24,26-27,30H,4-6,11-14,17-19,34H2,1-3H3,(H,37,38)/t21?,24-,26?,27-,30+/m0/s1
• InChIKey: LBZUJJPIDBPDIF-QYXAXGDUSA-N
• XLogP: 5.78
• TPSA: 69.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The IUPAC name of (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid (CID 142021359) is (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid.

What is the SMILES notation for (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The canonical SMILES for (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid is CC1C=CC(F)=CC1[C@H]1CN([C@@H](C(=O)O)C(C)C)C[C@@H]1CN1CCC(CCCc2ccc(N)c(F)c2)CC1.

What is the InChIKey of (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid?

The InChIKey is LBZUJJPIDBPDIF-QYXAXGDUSA-N. The full InChI is InChI=1S/C31H45F2N3O2/c1-20(2)30(31(37)38)36-18-24(27(19-36)26-16-25(32)9-7-21(26)3)17-35-13-11-22(12-14-35)5-4-6-23-8-10-29(34)28(33)15-23/h7-10,15-16,20-22,24,26-27,30H,4-6,11-14,17-19,34H2,1-3H3,(H,37,38)/t21?,24-,26?,27-,30+/m0/s1.

What are the key properties of (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid?

(2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid has a molecular weight of 529.72 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S,4R)-3-[[4-[3-(4-amino-3-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluoro-6-methylcyclohexa-2,4-dien-1-yl)pyrrolidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 142021359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).