[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

C19H11F9N4O2 — CID 87445971

IUPAC[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F
InChIInChI=1S/C19H11F9N4O2/c20-17(21,22)11-3-1-10(2-4-11)7-30-16(33)34-13-9-31-32(15(13)19(26,27)28)14-6-5-12(8-29-14)18(23,24)25/h1-6,8-9H,7H2,(H,30,33)
InChIKeyQNJQDSXJTVXKNH-UHFFFAOYSA-N
MW498.31 g/mol
LogP5.61
Rot. Bonds4

About [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate

[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 87445971) has the molecular formula C19H11F9N4O2 and a molecular weight of 498.31 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID87445971
Molecular FormulaC19H11F9N4O2
Molecular Weight498.31 g/mol
Exact Mass498.07
IUPAC Name[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F
InChIInChI=1S/C19H11F9N4O2/c20-17(21,22)11-3-1-10(2-4-11)7-30-16(33)34-13-9-31-32(15(13)19(26,27)28)14-6-5-12(8-29-14)18(23,24)25/h1-6,8-9H,7H2,(H,30,33)
InChIKeyQNJQDSXJTVXKNH-UHFFFAOYSA-N
XLogP5.61
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.31
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 87445971) is [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NCc1ccc(C(F)(F)F)cc1)Oc1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is QNJQDSXJTVXKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F9N4O2/c20-17(21,22)11-3-1-10(2-4-11)7-30-16(33)34-13-9-31-32(15(13)19(26,27)28)14-6-5-12(8-29-14)18(23,24)25/h1-6,8-9H,7H2,(H,30,33).
What are the key properties of [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate?
[5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 498.31 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl] N-[[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 87445971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).