4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide

C28H29F3N4O5 — CID 162646515

IUPAC4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C28H29F3N4O5/c1-32-26(36)18-8-10-19(11-9-18)33-27(37)35-14-12-20(13-15-35)38-16-22-24(34-40-25(22)17-6-7-17)21-4-2-3-5-23(21)39-28(29,30)31/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,32,36)(H,33,37)
InChIKeyRZPFNTOJUDGRKB-UHFFFAOYSA-N
MW558.56 g/mol
LogP5.69
Rot. Bonds8

About 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide

4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide (PubChem CID 162646515) has the molecular formula C28H29F3N4O5 and a molecular weight of 558.56 g/mol. Its IUPAC name is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
PubChem CID162646515
Molecular FormulaC28H29F3N4O5
Molecular Weight558.56 g/mol
Exact Mass558.21
IUPAC Name4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
SMILESCNC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIInChI=1S/C28H29F3N4O5/c1-32-26(36)18-8-10-19(11-9-18)33-27(37)35-14-12-20(13-15-35)38-16-22-24(34-40-25(22)17-6-7-17)21-4-2-3-5-23(21)39-28(29,30)31/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,32,36)(H,33,37)
InChIKeyRZPFNTOJUDGRKB-UHFFFAOYSA-N
XLogP5.69
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.56
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide (CID 162646515) is 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide is CNC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1.
What is the InChIKey of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide?
The InChIKey is RZPFNTOJUDGRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N4O5/c1-32-26(36)18-8-10-19(11-9-18)33-27(37)35-14-12-20(13-15-35)38-16-22-24(34-40-25(22)17-6-7-17)21-4-2-3-5-23(21)39-28(29,30)31/h2-5,8-11,17,20H,6-7,12-16H2,1H3,(H,32,36)(H,33,37).
What are the key properties of 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide?
4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide has a molecular weight of 558.56 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-N-[4-(methylcarbamoyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 162646515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).