1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

C18H21FN4OS — CID 46967732

IUPAC1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C18H21FN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1
InChIKeyLXXHDCWGSRODFJ-JKSUJKDBSA-N
MW360.46 g/mol
LogP2.48
Rot. Bonds4

About 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone

1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (PubChem CID 46967732) has the molecular formula C18H21FN4OS and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
PubChem CID46967732
Molecular FormulaC18H21FN4OS
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone
SMILESO=C(CN1CCCC1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1
InChIInChI=1S/C18H21FN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1
InChIKeyLXXHDCWGSRODFJ-JKSUJKDBSA-N
XLogP2.48
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The IUPAC name of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone (CID 46967732) is 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone.
What is the SMILES notation for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The canonical SMILES for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is O=C(CN1CCCC1)N1C[C@@H](c2ccc(F)cc2)[C@H](c2csnn2)C1.
What is the InChIKey of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
The InChIKey is LXXHDCWGSRODFJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21FN4OS/c19-14-5-3-13(4-6-14)15-9-23(10-16(15)17-12-25-21-20-17)18(24)11-22-7-1-2-8-22/h3-6,12,15-16H,1-2,7-11H2/t15-,16+/m0/s1.
What are the key properties of 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone?
1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone has a molecular weight of 360.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-(4-fluorophenyl)-4-(thiadiazol-4-yl)pyrrolidin-1-yl]-2-pyrrolidin-1-ylethanone is sourced from PubChem (CID 46967732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).