2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

C34H45N3O2 — CID 20672484

IUPAC2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H45N3O2/c35-22-30-16-8-7-11-27(30)17-9-10-26-18-20-36(21-19-26)23-31-24-37(25-32(31)28-12-3-1-4-13-28)33(34(38)39)29-14-5-2-6-15-29/h1,3-4,7-8,11-13,16,26,29,31-33H,2,5-6,9-10,14-15,17-21,23-25H2,(H,38,39)
InChIKeyLRTOYIFQAWIZMW-UHFFFAOYSA-N
MW527.75 g/mol
LogP6.34
Rot. Bonds10

About 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid

2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20672484) has the molecular formula C34H45N3O2 and a molecular weight of 527.75 g/mol. Its IUPAC name is 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID20672484
Molecular FormulaC34H45N3O2
Molecular Weight527.75 g/mol
Exact Mass527.35
IUPAC Name2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESN#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1
InChIInChI=1S/C34H45N3O2/c35-22-30-16-8-7-11-27(30)17-9-10-26-18-20-36(21-19-26)23-31-24-37(25-32(31)28-12-3-1-4-13-28)33(34(38)39)29-14-5-2-6-15-29/h1,3-4,7-8,11-13,16,26,29,31-33H,2,5-6,9-10,14-15,17-21,23-25H2,(H,38,39)
InChIKeyLRTOYIFQAWIZMW-UHFFFAOYSA-N
XLogP6.34
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.75
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672483
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672574
(2R)-2-[(3S,4S)-3-[[4-[3-(3-cyano-4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59963216
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,5-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672355
(2R)-2-cyclopropyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 501059
(2R)-2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 20672565
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
CID 59963294
2-[3-[[4-(1,3-benzothiazol-2-ylmethyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672542
(2R)-3-cyclobutyl-2-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 501062
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]acetic acid
CID 20672349

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20672484) is 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is N#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is LRTOYIFQAWIZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2/c35-22-30-16-8-7-11-27(30)17-9-10-26-18-20-36(21-19-26)23-31-24-37(25-32(31)28-12-3-1-4-13-28)33(34(38)39)29-14-5-2-6-15-29/h1,3-4,7-8,11-13,16,26,29,31-33H,2,5-6,9-10,14-15,17-21,23-25H2,(H,38,39).
What are the key properties of 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid?
2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 527.75 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20672484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).