(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

C36H46ClFN4O2 — CID 516300

IUPAC(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H46ClFN4O2/c1-2-42-34(21-32(39-42)19-25-11-13-30(37)14-12-25)26-15-17-40(18-16-26)22-29-23-41(24-33(29)28-9-6-10-31(38)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyRTBAIVWNBSQJJO-HMQVCXRFSA-N
MW621.24 g/mol
LogP7.21
Rot. Bonds10

About (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid

(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (PubChem CID 516300) has the molecular formula C36H46ClFN4O2 and a molecular weight of 621.24 g/mol. Its IUPAC name is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
PubChem CID516300
Molecular FormulaC36H46ClFN4O2
Molecular Weight621.24 g/mol
Exact Mass620.33
IUPAC Name(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid
SMILESCCn1nc(Cc2ccc(Cl)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIInChI=1S/C36H46ClFN4O2/c1-2-42-34(21-32(39-42)19-25-11-13-30(37)14-12-25)26-15-17-40(18-16-26)22-29-23-41(24-33(29)28-9-6-10-31(38)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,2-5,7-8,15-19,22-24H2,1H3,(H,43,44)/t29-,33+,35+/m0/s1
InChIKeyRTBAIVWNBSQJJO-HMQVCXRFSA-N
XLogP7.21
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.24
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The IUPAC name of (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid (CID 516300) is (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid.
What is the SMILES notation for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The canonical SMILES for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is CCn1nc(Cc2ccc(Cl)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-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
The InChIKey is RTBAIVWNBSQJJO-HMQVCXRFSA-N. The full InChI is InChI=1S/C36H46ClFN4O2/c1-2-42-34(21-32(39-42)19-25-11-13-30(37)14-12-25)26-15-17-40(18-16-26)22-29-23-41(24-33(29)28-9-6-10-31(38)20-28)35(36(43)44)27-7-4-3-5-8-27/h6,9-14,20-21,26-27,29,33,35H,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-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid?
(2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid has a molecular weight of 621.24 g/mol, XLogP of 7.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3S,4S)-3-[[4-[3-[(4-chlorophenyl)methyl]-1-ethylpyrazol-5-yl]piperidin-1-yl]methyl]-4-(3-fluorophenyl)pyrrolidin-1-yl]-2-cyclohexylacetic acid is sourced from PubChem (CID 516300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).