2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C34H47FN2O3 — CID 20672565

IUPAC2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCOc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C34H47FN2O3/c1-40-32-16-6-5-10-26(32)13-7-9-25-17-19-36(20-18-25)22-29-23-37(24-31(29)28-14-8-15-30(35)21-28)33(34(38)39)27-11-3-2-4-12-27/h5-6,8,10,14-16,21,25,27,29,31,33H,2-4,7,9,11-13,17-20,22-24H2,1H3,(H,38,39)
InChIKeyJCXCKOSEBBAIHS-UHFFFAOYSA-N
MW550.76 g/mol
LogP6.62
Rot. Bonds11

About 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 20672565) has the molecular formula C34H47FN2O3 and a molecular weight of 550.76 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID20672565
Molecular FormulaC34H47FN2O3
Molecular Weight550.76 g/mol
Exact Mass550.36
IUPAC Name2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCOc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2cccc(F)c2)CC1
InChIInChI=1S/C34H47FN2O3/c1-40-32-16-6-5-10-26(32)13-7-9-25-17-19-36(20-18-25)22-29-23-37(24-31(29)28-14-8-15-30(35)21-28)33(34(38)39)27-11-3-2-4-12-27/h5-6,8,10,14-16,21,25,27,29,31,33H,2-4,7,9,11-13,17-20,22-24H2,1H3,(H,38,39)
InChIKeyJCXCKOSEBBAIHS-UHFFFAOYSA-N
XLogP6.62
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.76
LogP ≤ 56.62
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
(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-(2H-benzimidazol-5-yl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672487
2-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-2-cyclohexylacetic acid
CID 20672484
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
CID 20672574
(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-[3-[[4-[3-(2-cyanophenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-3-cyclobutylpropanoic acid
CID 70243953
(2R)-3-cyclobutyl-2-[(3S,4S)-3-[[4-[3-(2-fluoro-4-methylphenyl)propyl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]propanoic acid
CID 59963237
(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-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

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 20672565) is 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is COc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2cccc(F)c2)CC1.
What is the InChIKey of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is JCXCKOSEBBAIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN2O3/c1-40-32-16-6-5-10-26(32)13-7-9-25-17-19-36(20-18-25)22-29-23-37(24-31(29)28-14-8-15-30(35)21-28)33(34(38)39)27-11-3-2-4-12-27/h5-6,8,10,14-16,21,25,27,29,31,33H,2-4,7,9,11-13,17-20,22-24H2,1H3,(H,38,39).
What are the key properties of 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 550.76 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-(3-fluorophenyl)-4-[[4-[3-(2-methoxyphenyl)propyl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).