1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde

C19H19F6N3O2 — CID 87152918

IUPAC1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESC[C@H]1CC(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H19F6N3O2/c1-10-7-11(14-5-4-12(8-26-14)18(20,21)22)3-6-15(10)30-17-13(9-29)16(19(23,24)25)27-28(17)2/h4-5,8-11,15H,3,6-7H2,1-2H3/t10-,11?,15-/m0/s1
InChIKeyPIUARMUQAICQOM-VIBFFUDUSA-N
MW435.37 g/mol
LogP5.02
Rot. Bonds4

About 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde

1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde (PubChem CID 87152918) has the molecular formula C19H19F6N3O2 and a molecular weight of 435.37 g/mol. Its IUPAC name is 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
PubChem CID87152918
Molecular FormulaC19H19F6N3O2
Molecular Weight435.37 g/mol
Exact Mass435.14
IUPAC Name1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde
SMILESC[C@H]1CC(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1c(C=O)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H19F6N3O2/c1-10-7-11(14-5-4-12(8-26-14)18(20,21)22)3-6-15(10)30-17-13(9-29)16(19(23,24)25)27-28(17)2/h4-5,8-11,15H,3,6-7H2,1-2H3/t10-,11?,15-/m0/s1
InChIKeyPIUARMUQAICQOM-VIBFFUDUSA-N
XLogP5.02
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde (CID 87152918) is 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde is C[C@H]1CC(c2ccc(C(F)(F)F)cn2)CC[C@@H]1Oc1c(C=O)c(C(F)(F)F)nn1C.
What is the InChIKey of 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
The InChIKey is PIUARMUQAICQOM-VIBFFUDUSA-N. The full InChI is InChI=1S/C19H19F6N3O2/c1-10-7-11(14-5-4-12(8-26-14)18(20,21)22)3-6-15(10)30-17-13(9-29)16(19(23,24)25)27-28(17)2/h4-5,8-11,15H,3,6-7H2,1-2H3/t10-,11?,15-/m0/s1.
What are the key properties of 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde?
1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde has a molecular weight of 435.37 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1S,2S)-2-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]cyclohexyl]oxy-3-(trifluoromethyl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 87152918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).