2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

C27H37Cl2F2N3O3 — CID 71293610

IUPAC2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C27H37Cl2F2N3O3/c1-18-14-34(16-21-22(28)3-2-4-23(21)29)17-26(18,13-24(35)36)25(37)32-20-7-11-33(12-8-20)15-19-5-9-27(30,31)10-6-19/h2-4,18-20H,5-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1
InChIKeyNDYGUVWYIVLZCY-HFJWLAOPSA-N
MW560.51 g/mol
LogP5.31
Rot. Bonds8

About 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293610) has the molecular formula C27H37Cl2F2N3O3 and a molecular weight of 560.51 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293610
Molecular FormulaC27H37Cl2F2N3O3
Molecular Weight560.51 g/mol
Exact Mass559.22
IUPAC Name2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCC(F)(F)CC2)CC1
InChIInChI=1S/C27H37Cl2F2N3O3/c1-18-14-34(16-21-22(28)3-2-4-23(21)29)17-26(18,13-24(35)36)25(37)32-20-7-11-33(12-8-20)15-19-5-9-27(30,31)10-6-19/h2-4,18-20H,5-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1
InChIKeyNDYGUVWYIVLZCY-HFJWLAOPSA-N
XLogP5.31
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293610) is 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@H]1CN(Cc2c(Cl)cccc2Cl)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2CCC(F)(F)CC2)CC1.
What is the InChIKey of 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is NDYGUVWYIVLZCY-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H37Cl2F2N3O3/c1-18-14-34(16-21-22(28)3-2-4-23(21)29)17-26(18,13-24(35)36)25(37)32-20-7-11-33(12-8-20)15-19-5-9-27(30,31)10-6-19/h2-4,18-20H,5-17H2,1H3,(H,32,37)(H,35,36)/t18-,26+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 560.51 g/mol, XLogP of 5.31, 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-[(2,6-dichlorophenyl)methyl]-3-[[1-[(4,4-difluorocyclohexyl)methyl]piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).