(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide

C22H25F3N4O4 — CID 170731652

IUPAC(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide
SMILESCC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2cc(-c3cccc(OC(F)(F)F)c3)no2)C1
InChIInChI=1S/C22H25F3N4O4/c1-14(30)29(16-7-8-16)17-5-3-9-28(13-17)21(31)26-12-19-11-20(27-33-19)15-4-2-6-18(10-15)32-22(23,24)25/h2,4,6,10-11,16-17H,3,5,7-9,12-13H2,1H3,(H,26,31)/t17-/m1/s1
InChIKeyFFZAFVSLSASFDB-QGZVFWFLSA-N
MW466.46 g/mol
LogP3.93
Rot. Bonds6

About (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide

(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide (PubChem CID 170731652) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide
PubChem CID170731652
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide
SMILESCC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2cc(-c3cccc(OC(F)(F)F)c3)no2)C1
InChIInChI=1S/C22H25F3N4O4/c1-14(30)29(16-7-8-16)17-5-3-9-28(13-17)21(31)26-12-19-11-20(27-33-19)15-4-2-6-18(10-15)32-22(23,24)25/h2,4,6,10-11,16-17H,3,5,7-9,12-13H2,1H3,(H,26,31)/t17-/m1/s1
InChIKeyFFZAFVSLSASFDB-QGZVFWFLSA-N
XLogP3.93
TPSA87.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide?
The IUPAC name of (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide (CID 170731652) is (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide is CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)NCc2cc(-c3cccc(OC(F)(F)F)c3)no2)C1.
What is the InChIKey of (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide?
The InChIKey is FFZAFVSLSASFDB-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25F3N4O4/c1-14(30)29(16-7-8-16)17-5-3-9-28(13-17)21(31)26-12-19-11-20(27-33-19)15-4-2-6-18(10-15)32-22(23,24)25/h2,4,6,10-11,16-17H,3,5,7-9,12-13H2,1H3,(H,26,31)/t17-/m1/s1.
What are the key properties of (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide?
(3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide has a molecular weight of 466.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[acetyl(cyclopropyl)amino]-N-[[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]methyl]piperidine-1-carboxamide is sourced from PubChem (CID 170731652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).