(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

C38H51FN4O2 — CID 20664136

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C38H51FN4O2/c1-2-20-43-36(32(24-40-43)17-16-28-10-5-3-6-11-28)30-18-21-41(22-19-30)25-33-26-42(27-35(33)31-14-9-15-34(39)23-31)37(38(44)45)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,23-24,29-30,33,35,37H,2,4,7-8,12-13,16-22,25-27H2,1H3,(H,44,45)/t33-,35+,37+/m0/s1
InChIKeyHHEZUFHTKDXVFY-CVZYHWGHSA-N
MW614.85 g/mol
LogP7.15
Rot. Bonds12

About (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid

(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (PubChem CID 20664136) has the molecular formula C38H51FN4O2 and a molecular weight of 614.85 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
PubChem CID20664136
Molecular FormulaC38H51FN4O2
Molecular Weight614.85 g/mol
Exact Mass614.40
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid
SMILESCCCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C38H51FN4O2/c1-2-20-43-36(32(24-40-43)17-16-28-10-5-3-6-11-28)30-18-21-41(22-19-30)25-33-26-42(27-35(33)31-14-9-15-34(39)23-31)37(38(44)45)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,23-24,29-30,33,35,37H,2,4,7-8,12-13,16-22,25-27H2,1H3,(H,44,45)/t33-,35+,37+/m0/s1
InChIKeyHHEZUFHTKDXVFY-CVZYHWGHSA-N
XLogP7.15
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.85
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid (CID 20664136) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is CCCn1ncc(CCc2ccccc2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
The InChIKey is HHEZUFHTKDXVFY-CVZYHWGHSA-N. The full InChI is InChI=1S/C38H51FN4O2/c1-2-20-43-36(32(24-40-43)17-16-28-10-5-3-6-11-28)30-18-21-41(22-19-30)25-33-26-42(27-35(33)31-14-9-15-34(39)23-31)37(38(44)45)29-12-7-4-8-13-29/h3,5-6,9-11,14-15,23-24,29-30,33,35,37H,2,4,7-8,12-13,16-22,25-27H2,1H3,(H,44,45)/t33-,35+,37+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid has a molecular weight of 614.85 g/mol, XLogP of 7.15, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[4-(2-phenylethyl)-1-propylpyrazol-5-yl]piperidin-1-yl]methyl]pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20664136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).