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

C20H24F2N4O3 — CID 45254216

IUPAC(2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCC(F)(F)CC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-5-14(6-9-20)19-25-17(26-29-19)13-3-1-12(2-4-13)11-24-18(28)16-15(27)7-10-23-16/h1-4,14-16,23,27H,5-11H2,(H,24,28)/t15-,16-/m0/s1
InChIKeyWHSZFBGKKOJZSA-HOTGVXAUSA-N
MW406.43 g/mol
LogP2.37
Rot. Bonds5

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

(2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 45254216) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID45254216
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Name(2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(-c2noc(C3CCC(F)(F)CC3)n2)cc1)[C@H]1NCC[C@@H]1O
InChIInChI=1S/C20H24F2N4O3/c21-20(22)8-5-14(6-9-20)19-25-17(26-29-19)13-3-1-12(2-4-13)11-24-18(28)16-15(27)7-10-23-16/h1-4,14-16,23,27H,5-11H2,(H,24,28)/t15-,16-/m0/s1
InChIKeyWHSZFBGKKOJZSA-HOTGVXAUSA-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-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 45254216) is (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is O=C(NCc1ccc(-c2noc(C3CCC(F)(F)CC3)n2)cc1)[C@H]1NCC[C@@H]1O.
What is the InChIKey of (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WHSZFBGKKOJZSA-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c21-20(22)8-5-14(6-9-20)19-25-17(26-29-19)13-3-1-12(2-4-13)11-24-18(28)16-15(27)7-10-23-16/h1-4,14-16,23,27H,5-11H2,(H,24,28)/t15-,16-/m0/s1.
What are the key properties of (2S,3S)-N-[[4-[5-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
(2S,3S)-N-[[4-[5-(4,4-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-(4,4-difluorocyclohexyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 45254216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).