(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile

C18H18F3N3O — CID 95216916

IUPAC(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H](C#N)C1
InChIInChI=1S/C18H18F3N3O/c1-12-16(11-24-7-3-4-13(9-22)10-24)23-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13H,3-4,7,10-11H2,1H3/t13-/m1/s1
InChIKeyCEJPRZBKEJHBBW-CYBMUJFWSA-N
MW349.36 g/mol
LogP4.40
Rot. Bonds3

About (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile

(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile (PubChem CID 95216916) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile
PubChem CID95216916
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile
SMILESCc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H](C#N)C1
InChIInChI=1S/C18H18F3N3O/c1-12-16(11-24-7-3-4-13(9-22)10-24)23-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13H,3-4,7,10-11H2,1H3/t13-/m1/s1
InChIKeyCEJPRZBKEJHBBW-CYBMUJFWSA-N
XLogP4.40
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile?
The IUPAC name of (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile (CID 95216916) is (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile.
What is the SMILES notation for (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile?
The canonical SMILES for (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile is Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CN1CCC[C@H](C#N)C1.
What is the InChIKey of (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile?
The InChIKey is CEJPRZBKEJHBBW-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18F3N3O/c1-12-16(11-24-7-3-4-13(9-22)10-24)23-17(25-12)14-5-2-6-15(8-14)18(19,20)21/h2,5-6,8,13H,3-4,7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile?
(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile has a molecular weight of 349.36 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile is sourced from PubChem (CID 95216916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).