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

C28H38ClF2N3O3 — CID 71293737

IUPAC2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
InChIInChI=1S/C28H38ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21,26H,2-4,7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1
InChIKeyMPAOAAFSKXVAHW-HMILPKGGSA-N
MW538.08 g/mol
LogP5.27
Rot. Bonds9

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

2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (PubChem CID 71293737) has the molecular formula C28H38ClF2N3O3 and a molecular weight of 538.08 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
PubChem CID71293737
Molecular FormulaC28H38ClF2N3O3
Molecular Weight538.08 g/mol
Exact Mass537.26
IUPAC Name2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid
SMILESC[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1
InChIInChI=1S/C28H38ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21,26H,2-4,7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1
InChIKeyMPAOAAFSKXVAHW-HMILPKGGSA-N
XLogP5.27
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid (CID 71293737) is 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is C[C@H]1CN(Cc2c(Cl)cccc2C(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1.
What is the InChIKey of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
The InChIKey is MPAOAAFSKXVAHW-HMILPKGGSA-N. The full InChI is InChI=1S/C28H38ClF2N3O3/c1-19-15-34(17-23-22(26(30)31)8-5-9-24(23)29)18-28(19,14-25(35)36)27(37)32-21-10-12-33(13-11-21)16-20-6-3-2-4-7-20/h5-6,8-9,19,21,26H,2-4,7,10-18H2,1H3,(H,32,37)(H,35,36)/t19-,28+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[[2-chloro-6-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid has a molecular weight of 538.08 g/mol, XLogP of 5.27, 9 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-(difluoromethyl)phenyl]methyl]-3-[[1-(cyclohexen-1-ylmethyl)piperidin-4-yl]carbamoyl]-4-methylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 71293737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).