5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

C23H24F3N3O3 — CID 142280047

IUPAC5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(c3ncco3)CC2)c(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C23H24F3N3O3/c1-14-11-19(20(29-14)17-3-2-4-18(12-17)32-23(24,25)26)21(30)28-13-15-5-7-16(8-6-15)22-27-9-10-31-22/h2-4,9-12,15-16,29H,5-8,13H2,1H3,(H,28,30)
InChIKeyGDNHTFFYPLNBPT-UHFFFAOYSA-N
MW447.46 g/mol
LogP5.58
Rot. Bonds6

About 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide

5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 142280047) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
PubChem CID142280047
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCC2CCC(c3ncco3)CC2)c(-c2cccc(OC(F)(F)F)c2)[nH]1
InChIInChI=1S/C23H24F3N3O3/c1-14-11-19(20(29-14)17-3-2-4-18(12-17)32-23(24,25)26)21(30)28-13-15-5-7-16(8-6-15)22-27-9-10-31-22/h2-4,9-12,15-16,29H,5-8,13H2,1H3,(H,28,30)
InChIKeyGDNHTFFYPLNBPT-UHFFFAOYSA-N
XLogP5.58
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide (CID 142280047) is 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is Cc1cc(C(=O)NCC2CCC(c3ncco3)CC2)c(-c2cccc(OC(F)(F)F)c2)[nH]1.
What is the InChIKey of 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
The InChIKey is GDNHTFFYPLNBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-14-11-19(20(29-14)17-3-2-4-18(12-17)32-23(24,25)26)21(30)28-13-15-5-7-16(8-6-15)22-27-9-10-31-22/h2-4,9-12,15-16,29H,5-8,13H2,1H3,(H,28,30).
What are the key properties of 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide?
5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[4-(1,3-oxazol-2-yl)cyclohexyl]methyl]-2-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142280047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).