N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide

C25H25F3N4O2 — CID 68544723

IUPACN-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2onc(CCc3cn(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)c2cc1C
InChIInChI=1S/C25H25F3N4O2/c1-14(2)24-17(13-32(30-24)19-8-6-18(7-9-19)25(26,27)28)5-10-21-20-11-15(3)22(29-16(4)33)12-23(20)34-31-21/h6-9,11-14H,5,10H2,1-4H3,(H,29,33)
InChIKeyGAIXERJHMIXMPK-UHFFFAOYSA-N
MW470.50 g/mol
LogP6.21
Rot. Bonds6

About N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide

N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide (PubChem CID 68544723) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
PubChem CID68544723
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC NameN-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide
SMILESCC(=O)Nc1cc2onc(CCc3cn(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)c2cc1C
InChIInChI=1S/C25H25F3N4O2/c1-14(2)24-17(13-32(30-24)19-8-6-18(7-9-19)25(26,27)28)5-10-21-20-11-15(3)22(29-16(4)33)12-23(20)34-31-21/h6-9,11-14H,5,10H2,1-4H3,(H,29,33)
InChIKeyGAIXERJHMIXMPK-UHFFFAOYSA-N
XLogP6.21
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.50
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The IUPAC name of N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide (CID 68544723) is N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide.
What is the SMILES notation for N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The canonical SMILES for N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide is CC(=O)Nc1cc2onc(CCc3cn(-c4ccc(C(F)(F)F)cc4)nc3C(C)C)c2cc1C.
What is the InChIKey of N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
The InChIKey is GAIXERJHMIXMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-14(2)24-17(13-32(30-24)19-8-6-18(7-9-19)25(26,27)28)5-10-21-20-11-15(3)22(29-16(4)33)12-23(20)34-31-21/h6-9,11-14H,5,10H2,1-4H3,(H,29,33).
What are the key properties of N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide?
N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide has a molecular weight of 470.50 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-3-[2-[3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-1,2-benzoxazol-6-yl]acetamide is sourced from PubChem (CID 68544723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).