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

C21H26F3N3O3 — CID 46865479

IUPACN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29)
InChIKeyBQJIAHVGDSKBSQ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.89
Rot. Bonds6

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

N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 46865479) has the molecular formula C21H26F3N3O3 and a molecular weight of 425.45 g/mol. Its IUPAC name is N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID46865479
Molecular FormulaC21H26F3N3O3
Molecular Weight425.45 g/mol
Exact Mass425.19
IUPAC NameN-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29)
InChIKeyBQJIAHVGDSKBSQ-UHFFFAOYSA-N
XLogP3.89
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 46865479) is N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)NCc1c(C(=O)NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is BQJIAHVGDSKBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-7-9-16(28)10-8-15)27-30-19(17)13-3-5-14(6-4-13)21(22,23)24/h3-6,12,15-16,25,28H,7-11H2,1-2H3,(H,26,29).
What are the key properties of N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxycyclohexyl)-4-[(propan-2-ylamino)methyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 46865479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).