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

C22H28F3N3O3 — CID 52918271

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-13(2)11-26-12-18-19(21(30)27-16-4-3-5-17(29)10-16)28-31-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,13,16-17,26,29H,3-5,10-12H2,1-2H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyYTLXHZXWTRZESG-SJORKVTESA-N
MW439.48 g/mol
LogP4.14
Rot. Bonds7

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

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 52918271) has the molecular formula C22H28F3N3O3 and a molecular weight of 439.48 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID52918271
Molecular FormulaC22H28F3N3O3
Molecular Weight439.48 g/mol
Exact Mass439.21
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)CNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H28F3N3O3/c1-13(2)11-26-12-18-19(21(30)27-16-4-3-5-17(29)10-16)28-31-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,13,16-17,26,29H,3-5,10-12H2,1-2H3,(H,27,30)/t16-,17+/m1/s1
InChIKeyYTLXHZXWTRZESG-SJORKVTESA-N
XLogP4.14
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 52918271) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)CNCc1c(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-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is YTLXHZXWTRZESG-SJORKVTESA-N. The full InChI is InChI=1S/C22H28F3N3O3/c1-13(2)11-26-12-18-19(21(30)27-16-4-3-5-17(29)10-16)28-31-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,13,16-17,26,29H,3-5,10-12H2,1-2H3,(H,27,30)/t16-,17+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 439.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methylpropylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 52918271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).