2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

C29H39ClF3N3O3 — CID 118658600

About 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 118658600) has the molecular formula C29H39ClF3N3O3 and a molecular weight of 570.10 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• PubChem CID: 118658600
• Molecular Formula: C29H39ClF3N3O3
• Molecular Weight: 570.10 g/mol
• Exact Mass: 569.26
• IUPAC Name: 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
• SMILES: CC(C1=CCCCC1)N1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1
• InChI: InChI=1S/C29H39ClF3N3O3/c1-19-16-35(17-23-24(29(31,32)33)9-6-10-25(23)30)18-28(19,15-26(37)38)27(39)34-22-11-13-36(14-12-22)20(2)21-7-4-3-5-8-21/h6-7,9-10,19-20,22H,3-5,8,11-18H2,1-2H3,(H,34,39)(H,37,38)/t19-,20?,28+/m0/s1
• InChIKey: WWPBQVZDEIOREG-VTAFDLAVSA-N
• XLogP: 5.74
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.10
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 118658600) is 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is CC(C1=CCCCC1)N1CCC(NC(=O)[C@]2(CC(=O)O)CN(Cc3c(Cl)cccc3C(F)(F)F)C[C@@H]2C)CC1.

What is the InChIKey of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

The InChIKey is WWPBQVZDEIOREG-VTAFDLAVSA-N. The full InChI is InChI=1S/C29H39ClF3N3O3/c1-19-16-35(17-23-24(29(31,32)33)9-6-10-25(23)30)18-28(19,15-26(37)38)27(39)34-22-11-13-36(14-12-22)20(2)21-7-4-3-5-8-21/h6-7,9-10,19-20,22H,3-5,8,11-18H2,1-2H3,(H,34,39)(H,37,38)/t19-,20?,28+/m0/s1.

What are the key properties of 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?

2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 570.10 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4R)-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-[[1-[1-(cyclohexen-1-yl)ethyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118658600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).