6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole

C24H22F4N4O — CID 121380091

IUPAC6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H22F4N4O/c1-14-20(30-23(29-14)16-2-4-17(5-3-16)24(26,27)28)13-32-10-8-15(9-11-32)22-19-7-6-18(25)12-21(19)33-31-22/h2-7,12,15H,8-11,13H2,1H3,(H,29,30)
InChIKeyKUOSYDLWVHFOBQ-UHFFFAOYSA-N
MW458.46 g/mol
LogP6.06
Rot. Bonds4

About 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole

6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole (PubChem CID 121380091) has the molecular formula C24H22F4N4O and a molecular weight of 458.46 g/mol. Its IUPAC name is 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole.

Molecular Properties

Compound Name6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
PubChem CID121380091
Molecular FormulaC24H22F4N4O
Molecular Weight458.46 g/mol
Exact Mass458.17
IUPAC Name6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C24H22F4N4O/c1-14-20(30-23(29-14)16-2-4-17(5-3-16)24(26,27)28)13-32-10-8-15(9-11-32)22-19-7-6-18(25)12-21(19)33-31-22/h2-7,12,15H,8-11,13H2,1H3,(H,29,30)
InChIKeyKUOSYDLWVHFOBQ-UHFFFAOYSA-N
XLogP6.06
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The IUPAC name of 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole (CID 121380091) is 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole.
What is the SMILES notation for 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The canonical SMILES for 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole is Cc1[nH]c(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
The InChIKey is KUOSYDLWVHFOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N4O/c1-14-20(30-23(29-14)16-2-4-17(5-3-16)24(26,27)28)13-32-10-8-15(9-11-32)22-19-7-6-18(25)12-21(19)33-31-22/h2-7,12,15H,8-11,13H2,1H3,(H,29,30).
What are the key properties of 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole?
6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole has a molecular weight of 458.46 g/mol, XLogP of 6.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-yl]-1,2-benzoxazole is sourced from PubChem (CID 121380091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).