[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid

C26H26ClF2N2O6P — CID 163543319

IUPAC[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid
SMILESCOc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3Cl)C2F)cc(P(=O)(O)O)c1
InChIInChI=1S/C26H26ClF2N2O6P/c1-37-17-9-15(10-18(13-17)38(34,35)36)11-24(32)31-14-16(28)12-23(31)26(33)30-22-8-4-6-20(25(22)29)19-5-2-3-7-21(19)27/h2-10,13,16,20,23,25H,11-12,14H2,1H3,(H,30,33)(H2,34,35,36)/t16-,20?,23+,25?/m1/s1
InChIKeyFCYGSZFFPBELJC-KMESBCOWSA-N
MW566.93 g/mol
LogP3.32
Rot. Bonds7

About [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid

[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid (PubChem CID 163543319) has the molecular formula C26H26ClF2N2O6P and a molecular weight of 566.93 g/mol. Its IUPAC name is [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid
PubChem CID163543319
Molecular FormulaC26H26ClF2N2O6P
Molecular Weight566.93 g/mol
Exact Mass566.12
IUPAC Name[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid
SMILESCOc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3Cl)C2F)cc(P(=O)(O)O)c1
InChIInChI=1S/C26H26ClF2N2O6P/c1-37-17-9-15(10-18(13-17)38(34,35)36)11-24(32)31-14-16(28)12-23(31)26(33)30-22-8-4-6-20(25(22)29)19-5-2-3-7-21(19)27/h2-10,13,16,20,23,25H,11-12,14H2,1H3,(H,30,33)(H2,34,35,36)/t16-,20?,23+,25?/m1/s1
InChIKeyFCYGSZFFPBELJC-KMESBCOWSA-N
XLogP3.32
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.93
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid?
The IUPAC name of [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid (CID 163543319) is [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid.
What is the SMILES notation for [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid?
The canonical SMILES for [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid is COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)NC2=CC=CC(c3ccccc3Cl)C2F)cc(P(=O)(O)O)c1.
What is the InChIKey of [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid?
The InChIKey is FCYGSZFFPBELJC-KMESBCOWSA-N. The full InChI is InChI=1S/C26H26ClF2N2O6P/c1-37-17-9-15(10-18(13-17)38(34,35)36)11-24(32)31-14-16(28)12-23(31)26(33)30-22-8-4-6-20(25(22)29)19-5-2-3-7-21(19)27/h2-10,13,16,20,23,25H,11-12,14H2,1H3,(H,30,33)(H2,34,35,36)/t16-,20?,23+,25?/m1/s1.
What are the key properties of [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid?
[3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid has a molecular weight of 566.93 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(2S,4R)-2-[[5-(2-chlorophenyl)-6-fluorocyclohexa-1,3-dien-1-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyphenyl]phosphonic acid is sourced from PubChem (CID 163543319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).