1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

C22H22F3N3O3 — CID 121305881

IUPAC1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C22H22F3N3O3/c1-13-6-7-14(18-10-17(27-31-18)19(29)22(23,24)25)11-28(13)20(30)15-4-2-3-5-16(15)21(12-26)8-9-21/h2-5,10,13-14,19,29H,6-9,11H2,1H3/t13-,14-,19+/m1/s1
InChIKeyCFVAZBPUVLVBJL-LPMFXHHGSA-N
MW433.43 g/mol
LogP4.23
Rot. Bonds4

About 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile

1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 121305881) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
PubChem CID121305881
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC Name1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile
SMILESC[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1C1(C#N)CC1
InChIInChI=1S/C22H22F3N3O3/c1-13-6-7-14(18-10-17(27-31-18)19(29)22(23,24)25)11-28(13)20(30)15-4-2-3-5-16(15)21(12-26)8-9-21/h2-5,10,13-14,19,29H,6-9,11H2,1H3/t13-,14-,19+/m1/s1
InChIKeyCFVAZBPUVLVBJL-LPMFXHHGSA-N
XLogP4.23
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile (CID 121305881) is 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is C[C@@H]1CC[C@@H](c2cc([C@H](O)C(F)(F)F)no2)CN1C(=O)c1ccccc1C1(C#N)CC1.
What is the InChIKey of 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is CFVAZBPUVLVBJL-LPMFXHHGSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-13-6-7-14(18-10-17(27-31-18)19(29)22(23,24)25)11-28(13)20(30)15-4-2-3-5-16(15)21(12-26)8-9-21/h2-5,10,13-14,19,29H,6-9,11H2,1H3/t13-,14-,19+/m1/s1.
What are the key properties of 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile?
1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 433.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,5R)-2-methyl-5-[3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-1,2-oxazol-5-yl]piperidine-1-carbonyl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121305881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).