(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

C27H32FN5OS — CID 25398594

IUPAC(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESC[C@@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C27H32FN5OS/c1-20(31-16-6-3-7-17-31)25-29-30-27(33(25)23-14-12-22(28)13-15-23)35-24(21-10-4-2-5-11-21)26(34)32-18-8-9-19-32/h2,4-5,10-15,20,24H,3,6-9,16-19H2,1H3/t20-,24+/m0/s1
InChIKeyJDIKHLORUBOURS-GBXCKJPGSA-N
MW493.65 g/mol
LogP5.41
Rot. Bonds7

About (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone

(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (PubChem CID 25398594) has the molecular formula C27H32FN5OS and a molecular weight of 493.65 g/mol. Its IUPAC name is (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
PubChem CID25398594
Molecular FormulaC27H32FN5OS
Molecular Weight493.65 g/mol
Exact Mass493.23
IUPAC Name(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
SMILESC[C@@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C27H32FN5OS/c1-20(31-16-6-3-7-17-31)25-29-30-27(33(25)23-14-12-22(28)13-15-23)35-24(21-10-4-2-5-11-21)26(34)32-18-8-9-19-32/h2,4-5,10-15,20,24H,3,6-9,16-19H2,1H3/t20-,24+/m0/s1
InChIKeyJDIKHLORUBOURS-GBXCKJPGSA-N
XLogP5.41
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

N-benzhydryl-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16512029
1-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
CID 40520965
(2S)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 9457856
2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropylcarbamoyl)propanamide
CID 43041034
(2R)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679633
(2S)-2-[[4-(4-fluorophenyl)-5-[(1R)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-prop-2-enylpropanamide
CID 40679629
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580
2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 40891333
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 41271408
1-[(1S)-1-[4-(4-fluorophenyl)-5-[(2-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]piperidine
CID 8002335
1-(3,4-dimethylphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24593780
1-(2,4-dihydroxyphenyl)-2-[[4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 47003799

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The IUPAC name of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone (CID 25398594) is (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The canonical SMILES for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is C[C@@H](c1nnc(S[C@@H](C(=O)N2CCCC2)c2ccccc2)n1-c1ccc(F)cc1)N1CCCCC1.
What is the InChIKey of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
The InChIKey is JDIKHLORUBOURS-GBXCKJPGSA-N. The full InChI is InChI=1S/C27H32FN5OS/c1-20(31-16-6-3-7-17-31)25-29-30-27(33(25)23-14-12-22(28)13-15-23)35-24(21-10-4-2-5-11-21)26(34)32-18-8-9-19-32/h2,4-5,10-15,20,24H,3,6-9,16-19H2,1H3/t20-,24+/m0/s1.
What are the key properties of (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone?
(2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone has a molecular weight of 493.65 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 25398594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).