5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole

C22H20F3N3O — CID 45279834

IUPAC5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21
InChIInChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3
InChIKeyDGRWWDAXQQKTME-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.77
Rot. Bonds2

About 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole

5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 45279834) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
PubChem CID45279834
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21
InChIInChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3
InChIKeyDGRWWDAXQQKTME-UHFFFAOYSA-N
XLogP5.77
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ontazolast
CID 71458
N-hydroxy-1,1-dimethyl-2-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3H-isoindole-4-carboxamide
CID 145961194
N-(2-cyclohexyl-1-pyridin-2-ylethyl)-5-methyl-1,3-benzoxazol-2-amine
CID 6916044
N-[(1R)-2-cyclohexyl-1-pyridin-2-ylethyl]-5-methyl-1,3-benzoxazol-2-amine
CID 9862559
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25169787
4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((1-(4-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25170008
4-(5-cyano-7-(prop-1-en-2-yl)benzo[d]oxazol-2-yl)-N-((1-(5-(trifluoromethyl)pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 25172282
Benzoxazole derivative 1
CID 45109843
1-((1H-indol-4-yl)methyl)-9-(benzo[d]oxazol-2-yl)-1,9-diazaspiro[5.5]undecan-2-one
CID 53259635
(R)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327841
(S)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)-N-((5-methyl-2-oxo-3-(5-(2-(trifluoromethoxy)phenyl)pyridin-2-yl)oxazolidin-5-yl)methyl)benzamide
CID 53327888
2-[3-Fluoro-7-[(5-fluoro-1,3-benzoxazol-2-yl)-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 66571543

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole (CID 45279834) is 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21.
What is the InChIKey of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is DGRWWDAXQQKTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3.
What are the key properties of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 399.42 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 45279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).