(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid

C28H30Cl2F2N2O4 — CID 118653870

IUPAC(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F
InChIInChI=1S/C28H30Cl2F2N2O4/c29-22-2-1-3-23(30)21(22)14-33-8-6-16(7-9-33)15-38-26-12-24(32)20(11-19(26)17-4-5-17)27(35)34-13-18(31)10-25(34)28(36)37/h1-3,11-12,16-18,25H,4-10,13-15H2,(H,36,37)/t18-,25+/m1/s1
InChIKeyYUWQHDRJGVCDOY-CJAUYULYSA-N
MW567.46 g/mol
LogP5.94
Rot. Bonds8

About (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 118653870) has the molecular formula C28H30Cl2F2N2O4 and a molecular weight of 567.46 g/mol. Its IUPAC name is (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID118653870
Molecular FormulaC28H30Cl2F2N2O4
Molecular Weight567.46 g/mol
Exact Mass566.16
IUPAC Name(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F
InChIInChI=1S/C28H30Cl2F2N2O4/c29-22-2-1-3-23(30)21(22)14-33-8-6-16(7-9-33)15-38-26-12-24(32)20(11-19(26)17-4-5-17)27(35)34-13-18(31)10-25(34)28(36)37/h1-3,11-12,16-18,25H,4-10,13-15H2,(H,36,37)/t18-,25+/m1/s1
InChIKeyYUWQHDRJGVCDOY-CJAUYULYSA-N
XLogP5.94
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.46
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 118653870) is (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1cc(C2CC2)c(OCC2CCN(Cc3c(Cl)cccc3Cl)CC2)cc1F.
What is the InChIKey of (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is YUWQHDRJGVCDOY-CJAUYULYSA-N. The full InChI is InChI=1S/C28H30Cl2F2N2O4/c29-22-2-1-3-23(30)21(22)14-33-8-6-16(7-9-33)15-38-26-12-24(32)20(11-19(26)17-4-5-17)27(35)34-13-18(31)10-25(34)28(36)37/h1-3,11-12,16-18,25H,4-10,13-15H2,(H,36,37)/t18-,25+/m1/s1.
What are the key properties of (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 567.46 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[5-cyclopropyl-4-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118653870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).