N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C22H28F3N3O3 — CID 54581318

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)N(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-13(2)28(3)12-18-19(21(30)26-16-5-4-6-17(29)11-16)27-31-20(18)14-7-9-15(10-8-14)22(23,24)25/h7-10,13,16-17,29H,4-6,11-12H2,1-3H3,(H,26,30)/t16-,17+/m1/s1
InChIKeyIXOFSVWMUOLBKT-SJORKVTESA-N
MW439.48 g/mol
LogP4.23
Rot. Bonds6

About N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 54581318) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID54581318
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)N(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-13(2)28(3)12-18-19(21(30)26-16-5-4-6-17(29)11-16)27-31-20(18)14-7-9-15(10-8-14)22(23,24)25/h7-10,13,16-17,29H,4-6,11-12H2,1-3H3,(H,26,30)/t16-,17+/m1/s1
InChIKeyIXOFSVWMUOLBKT-SJORKVTESA-N
XLogP4.23
TPSA78.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 54581318) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)N(C)Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IXOFSVWMUOLBKT-SJORKVTESA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-13(2)28(3)12-18-19(21(30)26-16-5-4-6-17(29)11-16)27-31-20(18)14-7-9-15(10-8-14)22(23,24)25/h7-10,13,16-17,29H,4-6,11-12H2,1-3H3,(H,26,30)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[[methyl(propan-2-yl)amino]methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 54581318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).