[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone

C18H20F3N3O2 — CID 97346582

IUPAC[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1ccccc1
InChIInChI=1S/C18H20F3N3O2/c1-12-16(13(2)24(22-12)11-18(19,20)21)15-10-26-9-8-23(15)17(25)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3/t15-/m1/s1
InChIKeySCQUXTCRSBKLEV-OAHLLOKOSA-N
MW367.37 g/mol
LogP3.28
Rot. Bonds3

About [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone

[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone (PubChem CID 97346582) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
PubChem CID97346582
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
SMILESCc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1ccccc1
InChIInChI=1S/C18H20F3N3O2/c1-12-16(13(2)24(22-12)11-18(19,20)21)15-10-26-9-8-23(15)17(25)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3/t15-/m1/s1
InChIKeySCQUXTCRSBKLEV-OAHLLOKOSA-N
XLogP3.28
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone?
The IUPAC name of [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone (CID 97346582) is [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone.
What is the SMILES notation for [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone?
The canonical SMILES for [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone is Cc1nn(CC(F)(F)F)c(C)c1[C@H]1COCCN1C(=O)c1ccccc1.
What is the InChIKey of [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone?
The InChIKey is SCQUXTCRSBKLEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-12-16(13(2)24(22-12)11-18(19,20)21)15-10-26-9-8-23(15)17(25)14-6-4-3-5-7-14/h3-7,15H,8-11H2,1-2H3/t15-/m1/s1.
What are the key properties of [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone?
[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone has a molecular weight of 367.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone is sourced from PubChem (CID 97346582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).