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

C36H47FN4O3 — CID 516313

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47FN4O3/c1-2-41-34(21-31(38-41)19-25-11-13-32(42)14-12-25)26-15-17-39(18-16-26)22-29-23-40(24-33(29)28-9-6-10-30(37)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35,42H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyRXLHNEPWLCJVNN-HMQVCXRFSA-N
MW602.80 g/mol
LogP6.27
Rot. Bonds10

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (PubChem CID 516313) has the molecular formula C36H47FN4O3 and a molecular weight of 602.80 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
PubChem CID516313
Molecular FormulaC36H47FN4O3
Molecular Weight602.80 g/mol
Exact Mass602.36
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid
SMILESCCn1nc(Cc2ccc(O)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H47FN4O3/c1-2-41-34(21-31(38-41)19-25-11-13-32(42)14-12-25)26-15-17-39(18-16-26)22-29-23-40(24-33(29)28-9-6-10-30(37)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35,42H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyRXLHNEPWLCJVNN-HMQVCXRFSA-N
XLogP6.27
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.80
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid (CID 516313) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is CCn1nc(Cc2ccc(O)cc2)cc1C1CCN(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-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
The InChIKey is RXLHNEPWLCJVNN-HMQVCXRFSA-N. The full InChI is InChI=1S/C36H47FN4O3/c1-2-41-34(21-31(38-41)19-25-11-13-32(42)14-12-25)26-15-17-39(18-16-26)22-29-23-40(24-33(29)28-9-6-10-30(37)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35,42H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid has a molecular weight of 602.80 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[1-ethyl-3-[(4-hydroxyphenyl)methyl]pyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 516313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).