(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

C20H24F2N4O3 — CID 154431674

IUPAC(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCCC(F)(F)C3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-1-2-14(10-20)19-25-17(26-29-19)13-5-3-12(4-6-13)11-24-18(28)16-15(27)7-9-23-16/h3-6,14-16,23,27H,1-2,7-11H2,(H,24,28)/t14?,15-,16-/m0/s1
InChIKeyNOVKRWJRTONYHK-YVZMLIKISA-N
MW406.43 g/mol
LogP2.37
Rot. Bonds5

About (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 154431674) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID154431674
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCCC(F)(F)C3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-1-2-14(10-20)19-25-17(26-29-19)13-5-3-12(4-6-13)11-24-18(28)16-15(27)7-9-23-16/h3-6,14-16,23,27H,1-2,7-11H2,(H,24,28)/t14?,15-,16-/m0/s1
InChIKeyNOVKRWJRTONYHK-YVZMLIKISA-N
XLogP2.37
TPSA100.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 154431674) is (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2noc(C3CCCC(F)(F)C3)n2)cc1)[C@H]1NCC[C@@H]1O.
What is the InChIKey of (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is NOVKRWJRTONYHK-YVZMLIKISA-N. The full InChI is InChI=1S/C20H24F2N4O3/c21-20(22)8-1-2-14(10-20)19-25-17(26-29-19)13-5-3-12(4-6-13)11-24-18(28)16-15(27)7-9-23-16/h3-6,14-16,23,27H,1-2,7-11H2,(H,24,28)/t14?,15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 406.43 g/mol, XLogP of 2.37, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[[4-[5-(3,3-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 154431674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).