(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

C20H22F2N4O3S — CID 67953260

IUPAC(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1C[C@H](O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)24-19-23-16(25-30-19)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H,23,24,25,28)/t14-,15-/m0/s1
InChIKeyBYVVRXKZCRQTLI-GJZGRUSLSA-N
MW436.48 g/mol
LogP2.93
Rot. Bonds4

About (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 67953260) has the molecular formula C20H22F2N4O3S and a molecular weight of 436.48 g/mol. Its IUPAC name is (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID67953260
Molecular FormulaC20H22F2N4O3S
Molecular Weight436.48 g/mol
Exact Mass436.14
IUPAC Name(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1C[C@H](O)CN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)24-19-23-16(25-30-19)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H,23,24,25,28)/t14-,15-/m0/s1
InChIKeyBYVVRXKZCRQTLI-GJZGRUSLSA-N
XLogP2.93
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 67953260) is (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccccc2)ns1)[C@@H]1C[C@H](O)CN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is BYVVRXKZCRQTLI-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22F2N4O3S/c21-20(22)8-6-13(7-9-20)18(29)26-11-14(27)10-15(26)17(28)24-19-23-16(25-30-19)12-4-2-1-3-5-12/h1-5,13-15,27H,6-11H2,(H,23,24,25,28)/t14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 436.48 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(4,4-difluorocyclohexanecarbonyl)-4-hydroxy-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).