N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

C27H27F6N3O4 — CID 22221033

IUPACN-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2.C2HF3O2/c26-25(27,28)21-9-6-19(7-10-21)24-20(16-29-33-24)8-11-23(32)30-22-12-14-31(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16,22H,8,11-15,17H2,(H,30,32);(H,6,7)
InChIKeyXTYHRSWIGCVNEJ-UHFFFAOYSA-N
MW571.52 g/mol
LogP5.71
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid

N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 22221033) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID22221033
Molecular FormulaC27H27F6N3O4
Molecular Weight571.52 g/mol
Exact Mass571.19
IUPAC NameN-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26F3N3O2.C2HF3O2/c26-25(27,28)21-9-6-19(7-10-21)24-20(16-29-33-24)8-11-23(32)30-22-12-14-31(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16,22H,8,11-15,17H2,(H,30,32);(H,6,7)
InChIKeyXTYHRSWIGCVNEJ-UHFFFAOYSA-N
XLogP5.71
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid (CID 22221033) is N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is O=C(CCc1cnoc1-c1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is XTYHRSWIGCVNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O2.C2HF3O2/c26-25(27,28)21-9-6-19(7-10-21)24-20(16-29-33-24)8-11-23(32)30-22-12-14-31(15-13-22)17-18-4-2-1-3-5-18;3-2(4,5)1(6)7/h1-7,9-10,16,22H,8,11-15,17H2,(H,30,32);(H,6,7).
What are the key properties of N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid?
N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-3-[5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22221033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).