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

C20H22F2N4O2S — CID 91172966

IUPAC1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)ns1)C1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O2S/c21-20(22)10-8-14(9-11-20)18(28)26-12-4-7-15(26)17(27)24-19-23-16(25-29-19)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24,25,27)
InChIKeyNRVNVCXFXPTJPM-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.96
Rot. Bonds4

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

1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 91172966) has the molecular formula C20H22F2N4O2S and a molecular weight of 420.49 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID91172966
Molecular FormulaC20H22F2N4O2S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nc(-c2ccccc2)ns1)C1CCCN1C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C20H22F2N4O2S/c21-20(22)10-8-14(9-11-20)18(28)26-12-4-7-15(26)17(27)24-19-23-16(25-29-19)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24,25,27)
InChIKeyNRVNVCXFXPTJPM-UHFFFAOYSA-N
XLogP3.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide (CID 91172966) is 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is O=C(Nc1nc(-c2ccccc2)ns1)C1CCCN1C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is NRVNVCXFXPTJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O2S/c21-20(22)10-8-14(9-11-20)18(28)26-12-4-7-15(26)17(27)24-19-23-16(25-29-19)13-5-2-1-3-6-13/h1-3,5-6,14-15H,4,7-12H2,(H,23,24,25,27).
What are the key properties of 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide?
1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexanecarbonyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 91172966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).