(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile

C20H22F3N5O4 — CID 162363595

IUPAC(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](NC(O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H22F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14,17,25,29H,3-4,7-9H2,1H3/t12-,13+,17?/m1/s1
InChIKeyDDZYARVJLHAGDL-LABGONDVSA-N
MW453.42 g/mol
LogP2.45
Rot. Bonds8

About (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile

(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile (PubChem CID 162363595) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
PubChem CID162363595
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile
SMILESCOC[C@@H]1C[C@@H](NC(O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N
InChIInChI=1S/C20H22F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14,17,25,29H,3-4,7-9H2,1H3/t12-,13+,17?/m1/s1
InChIKeyDDZYARVJLHAGDL-LABGONDVSA-N
XLogP2.45
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile (CID 162363595) is (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile is COC[C@@H]1C[C@@H](NC(O)c2nnc(-c3cc(C(F)(F)F)ccc3OC3CC3)o2)CN1C#N.
What is the InChIKey of (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
The InChIKey is DDZYARVJLHAGDL-LABGONDVSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c1-30-9-13-7-12(8-28(13)10-24)25-17(29)19-27-26-18(32-19)15-6-11(20(21,22)23)2-5-16(15)31-14-3-4-14/h2,5-6,12-14,17,25,29H,3-4,7-9H2,1H3/t12-,13+,17?/m1/s1.
What are the key properties of (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile?
(2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile has a molecular weight of 453.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[[5-[2-cyclopropyloxy-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]-hydroxymethyl]amino]-2-(methoxymethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 162363595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).