2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

C33H36ClF2N5O6 — CID 20737958

IUPAC2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C33H36ClF2N5O6/c1-46-30-14-21(6-8-28(30)38-33(45)37-27-5-3-2-4-25(27)34)15-31(42)41-19-24(47-29-9-7-22(35)16-26(29)36)17-23(41)18-39-10-12-40(13-11-39)20-32(43)44/h2-9,14,16,23-24H,10-13,15,17-20H2,1H3,(H,43,44)(H2,37,38,45)
InChIKeyWMIDFUOJZYHOQM-UHFFFAOYSA-N
MW672.13 g/mol
LogP4.56
Rot. Bonds11

About 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 20737958) has the molecular formula C33H36ClF2N5O6 and a molecular weight of 672.13 g/mol. Its IUPAC name is 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID20737958
Molecular FormulaC33H36ClF2N5O6
Molecular Weight672.13 g/mol
Exact Mass671.23
IUPAC Name2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C33H36ClF2N5O6/c1-46-30-14-21(6-8-28(30)38-33(45)37-27-5-3-2-4-25(27)34)15-31(42)41-19-24(47-29-9-7-22(35)16-26(29)36)17-23(41)18-39-10-12-40(13-11-39)20-32(43)44/h2-9,14,16,23-24H,10-13,15,17-20H2,1H3,(H,43,44)(H2,37,38,45)
InChIKeyWMIDFUOJZYHOQM-UHFFFAOYSA-N
XLogP4.56
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.13
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid (CID 20737958) is 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is COc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCN(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is WMIDFUOJZYHOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36ClF2N5O6/c1-46-30-14-21(6-8-28(30)38-33(45)37-27-5-3-2-4-25(27)34)15-31(42)41-19-24(47-29-9-7-22(35)16-26(29)36)17-23(41)18-39-10-12-40(13-11-39)20-32(43)44/h2-9,14,16,23-24H,10-13,15,17-20H2,1H3,(H,43,44)(H2,37,38,45).
What are the key properties of 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 672.13 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 20737958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).