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

C34H37ClF2N4O6 — CID 20737905

IUPAC2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C34H37ClF2N4O6/c1-46-31-14-22(6-8-29(31)39-34(45)38-28-5-3-2-4-26(28)35)15-32(42)41-20-25(47-30-9-7-23(36)17-27(30)37)18-24(41)19-40-12-10-21(11-13-40)16-33(43)44/h2-9,14,17,21,24-25H,10-13,15-16,18-20H2,1H3,(H,43,44)(H2,38,39,45)
InChIKeyWRYVAQUJJWWZID-UHFFFAOYSA-N
MW671.14 g/mol
LogP6.05
Rot. Bonds11

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

2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid (PubChem CID 20737905) has the molecular formula C34H37ClF2N4O6 and a molecular weight of 671.14 g/mol. Its IUPAC name is 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
PubChem CID20737905
Molecular FormulaC34H37ClF2N4O6
Molecular Weight671.14 g/mol
Exact Mass670.24
IUPAC Name2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid
SMILESCOc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C34H37ClF2N4O6/c1-46-31-14-22(6-8-29(31)39-34(45)38-28-5-3-2-4-26(28)35)15-32(42)41-20-25(47-30-9-7-23(36)17-27(30)37)18-24(41)19-40-12-10-21(11-13-40)16-33(43)44/h2-9,14,17,21,24-25H,10-13,15-16,18-20H2,1H3,(H,43,44)(H2,38,39,45)
InChIKeyWRYVAQUJJWWZID-UHFFFAOYSA-N
XLogP6.05
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.14
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid (CID 20737905) is 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N2CC(Oc3ccc(F)cc3F)CC2CN2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
The InChIKey is WRYVAQUJJWWZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClF2N4O6/c1-46-31-14-22(6-8-29(31)39-34(45)38-28-5-3-2-4-26(28)35)15-32(42)41-20-25(47-30-9-7-23(36)17-27(30)37)18-24(41)19-40-12-10-21(11-13-40)16-33(43)44/h2-9,14,17,21,24-25H,10-13,15-16,18-20H2,1H3,(H,43,44)(H2,38,39,45).
What are the key properties of 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid?
2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid has a molecular weight of 671.14 g/mol, XLogP of 6.05, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]-4-(2,4-difluorophenoxy)pyrrolidin-2-yl]methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20737905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).