N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide

C21H17F6N3O3 — CID 10227245

IUPACN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide
SMILESCC(C)c1noc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H17F6N3O3/c1-11(2)16-15(18(33-30-16)29-17(31)13-7-9-28-10-8-13)12-3-5-14(6-4-12)19(32,20(22,23)24)21(25,26)27/h3-11,32H,1-2H3,(H,29,31)
InChIKeyPPAGOAJXHLSWPJ-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.42
Rot. Bonds5

About N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide

N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide (PubChem CID 10227245) has the molecular formula C21H17F6N3O3 and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide
PubChem CID10227245
Molecular FormulaC21H17F6N3O3
Molecular Weight473.37 g/mol
Exact Mass473.12
IUPAC NameN-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide
SMILESCC(C)c1noc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C21H17F6N3O3/c1-11(2)16-15(18(33-30-16)29-17(31)13-7-9-28-10-8-13)12-3-5-14(6-4-12)19(32,20(22,23)24)21(25,26)27/h3-11,32H,1-2H3,(H,29,31)
InChIKeyPPAGOAJXHLSWPJ-UHFFFAOYSA-N
XLogP5.42
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-phenylisoxazol-5-yl)isobutyramide
CID 10116214
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-(pyridin-4-yl)isoxazol-5-yl)isobutyramide
CID 10140239
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-isopropylisoxazol-5-yl)-2-phenylbutanamide
CID 10164669
4-cyano-N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-isopropylisoxazol-5-yl)benzamide
CID 10207019
2-(4-(5-Amino-3-(pyridin-4-yl)isoxazol-4-yl)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 10272495
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-5-methylisoxazol-3-yl)isonicotinamide
CID 10297307
3-(4-Fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-amine
CID 58659496
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-2-phenylacetamide
CID 118706305
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-3-phenylpropanamide
CID 118706306
N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-isopropylisoxazol-5-yl)pentanamide
CID 11712118
2-ethyl-N-(4-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-3-isopropylisoxazol-5-yl)hexanamide
CID 44407236
N-[3-(4-fluorophenyl)-4-pyridin-4-yl-1,2-oxazol-5-yl]-4-phenylbutanamide
CID 118706307

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide?
The IUPAC name of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide (CID 10227245) is N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide is CC(C)c1noc(NC(=O)c2ccncc2)c1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide?
The InChIKey is PPAGOAJXHLSWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F6N3O3/c1-11(2)16-15(18(33-30-16)29-17(31)13-7-9-28-10-8-13)12-3-5-14(6-4-12)19(32,20(22,23)24)21(25,26)27/h3-11,32H,1-2H3,(H,29,31).
What are the key properties of N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide?
N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide has a molecular weight of 473.37 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 10227245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).