N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide

C30H24F3N5O3 — CID 73051238

IUPACN-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3cnco3)cc2)n1
InChIInChI=1S/C30H24F3N5O3/c1-34-28(39)15-12-24-16-26(21-4-2-19(3-5-21)20-6-8-22(9-7-20)30(31,32)33)38(37-24)25-13-10-23(11-14-25)36-29(40)27-17-35-18-41-27/h2-11,13-14,16-18H,12,15H2,1H3,(H,34,39)(H,36,40)
InChIKeyYGKKFCYOTWBYNL-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.14
Rot. Bonds8

About N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide

N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide (PubChem CID 73051238) has the molecular formula C30H24F3N5O3 and a molecular weight of 559.55 g/mol. Its IUPAC name is N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide
PubChem CID73051238
Molecular FormulaC30H24F3N5O3
Molecular Weight559.55 g/mol
Exact Mass559.18
IUPAC NameN-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide
SMILESCNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3cnco3)cc2)n1
InChIInChI=1S/C30H24F3N5O3/c1-34-28(39)15-12-24-16-26(21-4-2-19(3-5-21)20-6-8-22(9-7-20)30(31,32)33)38(37-24)25-13-10-23(11-14-25)36-29(40)27-17-35-18-41-27/h2-11,13-14,16-18H,12,15H2,1H3,(H,34,39)(H,36,40)
InChIKeyYGKKFCYOTWBYNL-UHFFFAOYSA-N
XLogP6.14
TPSA102.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide (CID 73051238) is N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide is CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(NC(=O)c3cnco3)cc2)n1.
What is the InChIKey of N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide?
The InChIKey is YGKKFCYOTWBYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N5O3/c1-34-28(39)15-12-24-16-26(21-4-2-19(3-5-21)20-6-8-22(9-7-20)30(31,32)33)38(37-24)25-13-10-23(11-14-25)36-29(40)27-17-35-18-41-27/h2-11,13-14,16-18H,12,15H2,1H3,(H,34,39)(H,36,40).
What are the key properties of N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide?
N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[3-(methylamino)-3-oxopropyl]-5-[4-[4-(trifluoromethyl)phenyl]phenyl]pyrazol-1-yl]phenyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 73051238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).