2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

C34H45FN4O2 — CID 20672487

IUPAC2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(CCCc3ccc4c(c3)=NCN=4)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C34H45FN4O2/c35-29-11-5-10-27(19-29)30-22-39(33(34(40)41)26-8-2-1-3-9-26)21-28(30)20-38-16-14-24(15-17-38)6-4-7-25-12-13-31-32(18-25)37-23-36-31/h5,10-13,18-19,24,26,28,30,33H,1-4,6-9,14-17,20-23H2,(H,40,41)
InChIKeyWVAUEVKCALNJKY-UHFFFAOYSA-N
MW560.76 g/mol
LogP4.82
Rot. Bonds10

About 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 20672487) has the molecular formula C34H45FN4O2 and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID20672487
Molecular FormulaC34H45FN4O2
Molecular Weight560.76 g/mol
Exact Mass560.35
IUPAC Name2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESO=C(O)C(C1CCCCC1)N1CC(CN2CCC(CCCc3ccc4c(c3)=NCN=4)CC2)C(c2cccc(F)c2)C1
InChIInChI=1S/C34H45FN4O2/c35-29-11-5-10-27(19-29)30-22-39(33(34(40)41)26-8-2-1-3-9-26)21-28(30)20-38-16-14-24(15-17-38)6-4-7-25-12-13-31-32(18-25)37-23-36-31/h5,10-13,18-19,24,26,28,30,33H,1-4,6-9,14-17,20-23H2,(H,40,41)
InChIKeyWVAUEVKCALNJKY-UHFFFAOYSA-N
XLogP4.82
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.76
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
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-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 20672565
(2R)-3-cyclopentyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]propanoic acid
CID 20672374
(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
(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
3-cyclobutyl-2-[3-[[4-[3-(3,4-difluorophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 21180644
(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-[(3S,4S)-3-[[4-[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 59895048
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
CID 505881
2-[3-[[4-[3-(3-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 20672507

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 20672487) is 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is O=C(O)C(C1CCCCC1)N1CC(CN2CCC(CCCc3ccc4c(c3)=NCN=4)CC2)C(c2cccc(F)c2)C1.
What is the InChIKey of 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is WVAUEVKCALNJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN4O2/c35-29-11-5-10-27(19-29)30-22-39(33(34(40)41)26-8-2-1-3-9-26)21-28(30)20-38-16-14-24(15-17-38)6-4-7-25-12-13-31-32(18-25)37-23-36-31/h5,10-13,18-19,24,26,28,30,33H,1-4,6-9,14-17,20-23H2,(H,40,41).
What are the key properties of 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 560.76 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[3-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 20672487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).