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

C33H40FN3O2S — CID 59959151

IUPAC(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3csc(-c4ccc(F)cc4)n3)CC2)C1
InChIInChI=1S/C33H40FN3O2S/c34-28-13-11-26(12-14-28)32-35-30(22-40-32)24-15-17-36(18-16-24)19-27-20-37(21-29(27)23-7-3-1-4-8-23)31(33(38)39)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,22,24-25,27,29,31H,2,5-6,9-10,15-21H2,(H,38,39)/t27-,29?,31+/m0/s1
InChIKeyQQKHJFDGBWNHKH-ONMBETLKSA-N
MW561.77 g/mol
LogP6.88
Rot. Bonds8

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

(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 59959151) has the molecular formula C33H40FN3O2S and a molecular weight of 561.77 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
PubChem CID59959151
Molecular FormulaC33H40FN3O2S
Molecular Weight561.77 g/mol
Exact Mass561.28
IUPAC Name(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
SMILESO=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3csc(-c4ccc(F)cc4)n3)CC2)C1
InChIInChI=1S/C33H40FN3O2S/c34-28-13-11-26(12-14-28)32-35-30(22-40-32)24-15-17-36(18-16-24)19-27-20-37(21-29(27)23-7-3-1-4-8-23)31(33(38)39)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,22,24-25,27,29,31H,2,5-6,9-10,15-21H2,(H,38,39)/t27-,29?,31+/m0/s1
InChIKeyQQKHJFDGBWNHKH-ONMBETLKSA-N
XLogP6.88
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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CID 3010260
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CID 136550581
CID 136550581
CID 20664097
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CID 42568932
CID 42568932
CID 59924631
CID 59924631
CID 59958951
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CID 59958960
CID 59958960

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 59959151) is (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is O=C(O)[C@@H](C1CCCCC1)N1CC(c2ccccc2)[C@@H](CN2CCC(c3csc(-c4ccc(F)cc4)n3)CC2)C1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is QQKHJFDGBWNHKH-ONMBETLKSA-N. The full InChI is InChI=1S/C33H40FN3O2S/c34-28-13-11-26(12-14-28)32-35-30(22-40-32)24-15-17-36(18-16-24)19-27-20-37(21-29(27)23-7-3-1-4-8-23)31(33(38)39)25-9-5-2-6-10-25/h1,3-4,7-8,11-14,22,24-25,27,29,31H,2,5-6,9-10,15-21H2,(H,38,39)/t27-,29?,31+/m0/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
(2R)-2-cyclohexyl-2-[(3S)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 561.77 g/mol, XLogP of 6.88, 8 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)-3-[[4-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 59959151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).