3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C34H39ClN2O5 — CID 121294687

IUPAC3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C34H39ClN2O5/c1-36(21-24-5-3-7-27(35)17-24)34(40)30-12-11-28(41-2)19-32(30)37-15-13-23(14-16-37)22-42-29-8-4-6-26(18-29)31(20-33(38)39)25-9-10-25/h3-8,11-12,17-19,23,25,31H,9-10,13-16,20-22H2,1-2H3,(H,38,39)
InChIKeyNASHDIPIZBBGOR-UHFFFAOYSA-N
MW591.15 g/mol
LogP6.88
Rot. Bonds12

About 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 121294687) has the molecular formula C34H39ClN2O5 and a molecular weight of 591.15 g/mol. Its IUPAC name is 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
PubChem CID121294687
Molecular FormulaC34H39ClN2O5
Molecular Weight591.15 g/mol
Exact Mass590.25
IUPAC Name3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
SMILESCOc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C34H39ClN2O5/c1-36(21-24-5-3-7-27(35)17-24)34(40)30-12-11-28(41-2)19-32(30)37-15-13-23(14-16-37)22-42-29-8-4-6-26(18-29)31(20-33(38)39)25-9-10-25/h3-8,11-12,17-19,23,25,31H,9-10,13-16,20-22H2,1-2H3,(H,38,39)
InChIKeyNASHDIPIZBBGOR-UHFFFAOYSA-N
XLogP6.88
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.15
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[[1-[2-[(2-chlorophenyl)-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294737
3-[3-[[1-[2-(benzylcarbamoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294224
3-cyclopropyl-3-[3-[[1-[2-[ethyl(pyridin-2-yl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294298
3-cyclopropyl-3-[3-[[1-[2-(5-hydroxy-4,4-dimethylpentanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 147282318
3-[3-[[1-[2-(3-cyclohexylpropanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 159111590
3-cyclopropyl-3-[3-[[1-[2-(5,5-dimethylhexanoyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 158014985
3-cyclopropyl-3-[3-[[1-[2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 121294704
3-[3-[[1-[2-[butyl(methyl)carbamoyl]-5-hydroxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 163922864
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(4-methylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid;1-methylpiperazine
CID 157443390
3-[3-[[1-[2-[(3-chlorophenyl)-(2,2-dimethylpropyl)carbamoyl]-5-ethylphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
CID 121294522
3-[3-[[1-[2-[amino-(2-methylphenyl)carbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropyl-N-oxopropanamide
CID 121400165
3-cyclopropyl-3-[3-[[1-[5-methoxy-2-(2-methoxyphenyl)phenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
CID 146314429

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 121294687) is 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(C(=O)N(C)Cc2cccc(Cl)c2)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is NASHDIPIZBBGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN2O5/c1-36(21-24-5-3-7-27(35)17-24)34(40)30-12-11-28(41-2)19-32(30)37-15-13-23(14-16-37)22-42-29-8-4-6-26(18-29)31(20-33(38)39)25-9-10-25/h3-8,11-12,17-19,23,25,31H,9-10,13-16,20-22H2,1-2H3,(H,38,39).
What are the key properties of 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 591.15 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[2-[(3-chlorophenyl)methyl-methylcarbamoyl]-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 121294687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).