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

C35H44FN3O2S — CID 59959059

IUPAC(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H44FN3O2S/c1-24-34(42-32(37-24)20-25-12-14-30(36)15-13-25)28-16-18-38(19-17-28)21-29-22-39(23-31(29)26-8-4-2-5-9-26)33(35(40)41)27-10-6-3-7-11-27/h2,4-5,8-9,12-15,27-29,31,33H,3,6-7,10-11,16-23H2,1H3,(H,40,41)/t29-,31+,33+/m0/s1
InChIKeyMVLXNNNIJKFRHM-KCTCJIHVSA-N
MW589.82 g/mol
LogP7.11
Rot. Bonds9

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

(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59959059) has the molecular formula C35H44FN3O2S and a molecular weight of 589.82 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID59959059
Molecular FormulaC35H44FN3O2S
Molecular Weight589.82 g/mol
Exact Mass589.31
IUPAC Name(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C35H44FN3O2S/c1-24-34(42-32(37-24)20-25-12-14-30(36)15-13-25)28-16-18-38(19-17-28)21-29-22-39(23-31(29)26-8-4-2-5-9-26)33(35(40)41)27-10-6-3-7-11-27/h2,4-5,8-9,12-15,27-29,31,33H,3,6-7,10-11,16-23H2,1H3,(H,40,41)/t29-,31+,33+/m0/s1
InChIKeyMVLXNNNIJKFRHM-KCTCJIHVSA-N
XLogP7.11
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.82
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-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-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59959059) is (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is Cc1nc(Cc2ccc(F)cc2)sc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is MVLXNNNIJKFRHM-KCTCJIHVSA-N. The full InChI is InChI=1S/C35H44FN3O2S/c1-24-34(42-32(37-24)20-25-12-14-30(36)15-13-25)28-16-18-38(19-17-28)21-29-22-39(23-31(29)26-8-4-2-5-9-26)33(35(40)41)27-10-6-3-7-11-27/h2,4-5,8-9,12-15,27-29,31,33H,3,6-7,10-11,16-23H2,1H3,(H,40,41)/t29-,31+,33+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S,4S)-3-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 589.82 g/mol, XLogP of 7.11, 9 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-[[4-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).