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

C21H26F3N3O4 — CID 46865716

IUPACN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O4/c1-30-10-9-25-12-17-18(20(29)26-15-3-2-4-16(28)11-15)27-31-19(17)13-5-7-14(8-6-13)21(22,23)24/h5-8,15-16,25,28H,2-4,9-12H2,1H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyDUXQPFCZLYOGJW-CVEARBPZSA-N
MW441.45 g/mol
LogP3.13
Rot. Bonds8

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

N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 46865716) has the molecular formula C21H26F3N3O4 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID46865716
Molecular FormulaC21H26F3N3O4
Molecular Weight441.45 g/mol
Exact Mass441.19
IUPAC NameN-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCOCCNCc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O4/c1-30-10-9-25-12-17-18(20(29)26-15-3-2-4-16(28)11-15)27-31-19(17)13-5-7-14(8-6-13)21(22,23)24/h5-8,15-16,25,28H,2-4,9-12H2,1H3,(H,26,29)/t15-,16+/m1/s1
InChIKeyDUXQPFCZLYOGJW-CVEARBPZSA-N
XLogP3.13
TPSA96.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 46865716) is N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is COCCNCc1c(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-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is DUXQPFCZLYOGJW-CVEARBPZSA-N. The full InChI is InChI=1S/C21H26F3N3O4/c1-30-10-9-25-12-17-18(20(29)26-15-3-2-4-16(28)11-15)27-31-19(17)13-5-7-14(8-6-13)21(22,23)24/h5-8,15-16,25,28H,2-4,9-12H2,1H3,(H,26,29)/t15-,16+/m1/s1.
What are the key properties of N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 441.45 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-hydroxycyclohexyl]-4-[(2-methoxyethylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46865716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).