5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide

C21H22F7N3O3 — CID 75236386

IUPAC5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide
SMILESCC(NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H22F7N3O3/c1-10(20(23,24)25)29-9-14-17(19(33)30-12-3-2-4-13(32)8-12)31-34-18(14)11-5-6-15(16(22)7-11)21(26,27)28/h5-7,10,12-13,29,32H,2-4,8-9H2,1H3,(H,30,33)
InChIKeyJTDYSIXMBZBWNI-UHFFFAOYSA-N
MW497.41 g/mol
LogP4.57
Rot. Bonds6

About 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide

5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide (PubChem CID 75236386) has the molecular formula C21H22F7N3O3 and a molecular weight of 497.41 g/mol. Its IUPAC name is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide
PubChem CID75236386
Molecular FormulaC21H22F7N3O3
Molecular Weight497.41 g/mol
Exact Mass497.15
IUPAC Name5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide
SMILESCC(NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F
InChIInChI=1S/C21H22F7N3O3/c1-10(20(23,24)25)29-9-14-17(19(33)30-12-3-2-4-13(32)8-12)31-34-18(14)11-5-6-15(16(22)7-11)21(26,27)28/h5-7,10,12-13,29,32H,2-4,8-9H2,1H3,(H,30,33)
InChIKeyJTDYSIXMBZBWNI-UHFFFAOYSA-N
XLogP4.57
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide (CID 75236386) is 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide is CC(NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)c(F)c1)C(F)(F)F.
What is the InChIKey of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide?
The InChIKey is JTDYSIXMBZBWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F7N3O3/c1-10(20(23,24)25)29-9-14-17(19(33)30-12-3-2-4-13(32)8-12)31-34-18(14)11-5-6-15(16(22)7-11)21(26,27)28/h5-7,10,12-13,29,32H,2-4,8-9H2,1H3,(H,30,33).
What are the key properties of 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide?
5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide has a molecular weight of 497.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(trifluoromethyl)phenyl]-N-(3-hydroxycyclohexyl)-4-[(1,1,1-trifluoropropan-2-ylamino)methyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 75236386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).