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

C21H24F3N3O3 — CID 46847337

IUPAC4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)13-6-4-12(5-7-13)19-17(11-25-14-8-9-14)18(27-30-19)20(29)26-15-2-1-3-16(28)10-15/h4-7,14-16,25,28H,1-3,8-11H2,(H,26,29)/t15-,16+/m1/s1
InChIKeyPGQSHZSSOJRXEF-CVEARBPZSA-N
MW423.44 g/mol
LogP3.65
Rot. Bonds6

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

4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 46847337) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID46847337
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1
InChIInChI=1S/C21H24F3N3O3/c22-21(23,24)13-6-4-12(5-7-13)19-17(11-25-14-8-9-14)18(27-30-19)20(29)26-15-2-1-3-16(28)10-15/h4-7,14-16,25,28H,1-3,8-11H2,(H,26,29)/t15-,16+/m1/s1
InChIKeyPGQSHZSSOJRXEF-CVEARBPZSA-N
XLogP3.65
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 46847337) is 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1.
What is the InChIKey of 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is PGQSHZSSOJRXEF-CVEARBPZSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c22-21(23,24)13-6-4-12(5-7-13)19-17(11-25-14-8-9-14)18(27-30-19)20(29)26-15-2-1-3-16(28)10-15/h4-7,14-16,25,28H,1-3,8-11H2,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 423.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(cyclopropylamino)methyl]-N-[(1R,3S)-3-hydroxycyclohexyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46847337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).