N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide

C25H22F4N2O3 — CID 138609155

IUPACN-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
SMILESCC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIInChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)
InChIKeyICJRFPZBMMQAPU-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.04
Rot. Bonds5

About N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide

N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide (PubChem CID 138609155) has the molecular formula C25H22F4N2O3 and a molecular weight of 474.45 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
PubChem CID138609155
Molecular FormulaC25H22F4N2O3
Molecular Weight474.45 g/mol
Exact Mass474.16
IUPAC NameN-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide
SMILESCC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1
InChIInChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32)
InChIKeyICJRFPZBMMQAPU-UHFFFAOYSA-N
XLogP5.04
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide (CID 138609155) is N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide is CC(C)(O)c1cc(C(F)(F)F)ncc1-c1ccc(C2(C(=O)Nc3ccc(F)cc3)COC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide?
The InChIKey is ICJRFPZBMMQAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N2O3/c1-23(2,33)20-11-21(25(27,28)29)30-12-19(20)15-3-5-16(6-4-15)24(13-34-14-24)22(32)31-18-9-7-17(26)8-10-18/h3-12,33H,13-14H2,1-2H3,(H,31,32).
What are the key properties of N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide?
N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide has a molecular weight of 474.45 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-[4-[4-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]phenyl]oxetane-3-carboxamide is sourced from PubChem (CID 138609155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).