(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate

C19H20F4N2O3 — CID 175239609

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate
SMILESCC(C)(O)c1ccc(-c2cc(NC(=O)OC(C)(C)C(F)(F)F)ncc2F)cc1
InChIInChI=1S/C19H20F4N2O3/c1-17(2,27)12-7-5-11(6-8-12)13-9-15(24-10-14(13)20)25-16(26)28-18(3,4)19(21,22)23/h5-10,27H,1-4H3,(H,24,25,26)
InChIKeyOVWJOMZDEKAGJM-UHFFFAOYSA-N
MW400.37 g/mol
LogP5.00
Rot. Bonds4

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate (PubChem CID 175239609) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate
PubChem CID175239609
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate
SMILESCC(C)(O)c1ccc(-c2cc(NC(=O)OC(C)(C)C(F)(F)F)ncc2F)cc1
InChIInChI=1S/C19H20F4N2O3/c1-17(2,27)12-7-5-11(6-8-12)13-9-15(24-10-14(13)20)25-16(26)28-18(3,4)19(21,22)23/h5-10,27H,1-4H3,(H,24,25,26)
InChIKeyOVWJOMZDEKAGJM-UHFFFAOYSA-N
XLogP5.00
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate (CID 175239609) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate is CC(C)(O)c1ccc(-c2cc(NC(=O)OC(C)(C)C(F)(F)F)ncc2F)cc1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate?
The InChIKey is OVWJOMZDEKAGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c1-17(2,27)12-7-5-11(6-8-12)13-9-15(24-10-14(13)20)25-16(26)28-18(3,4)19(21,22)23/h5-10,27H,1-4H3,(H,24,25,26).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate has a molecular weight of 400.37 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-fluoro-4-[4-(2-hydroxypropan-2-yl)phenyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 175239609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).