N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide

C24H23F6N3O2 — CID 90068404

IUPACN-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide
SMILESCc1cc(-c2ccc(C)c(CCC(=O)NCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C24H23F6N3O2/c1-14-3-6-18(20-11-15(2)32-33-20)12-17(14)7-10-21(34)31-13-16-4-8-19(9-5-16)22(35,23(25,26)27)24(28,29)30/h3-6,8-9,11-12,35H,7,10,13H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyKNNYBPDCXKYGAO-UHFFFAOYSA-N
MW499.46 g/mol
LogP5.25
Rot. Bonds7

About N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide

N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide (PubChem CID 90068404) has the molecular formula C24H23F6N3O2 and a molecular weight of 499.46 g/mol. Its IUPAC name is N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide
PubChem CID90068404
Molecular FormulaC24H23F6N3O2
Molecular Weight499.46 g/mol
Exact Mass499.17
IUPAC NameN-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide
SMILESCc1cc(-c2ccc(C)c(CCC(=O)NCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1
InChIInChI=1S/C24H23F6N3O2/c1-14-3-6-18(20-11-15(2)32-33-20)12-17(14)7-10-21(34)31-13-16-4-8-19(9-5-16)22(35,23(25,26)27)24(28,29)30/h3-6,8-9,11-12,35H,7,10,13H2,1-2H3,(H,31,34)(H,32,33)
InChIKeyKNNYBPDCXKYGAO-UHFFFAOYSA-N
XLogP5.25
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide?
The IUPAC name of N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide (CID 90068404) is N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide.
What is the SMILES notation for N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide?
The canonical SMILES for N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide is Cc1cc(-c2ccc(C)c(CCC(=O)NCc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)c2)n[nH]1.
What is the InChIKey of N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide?
The InChIKey is KNNYBPDCXKYGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N3O2/c1-14-3-6-18(20-11-15(2)32-33-20)12-17(14)7-10-21(34)31-13-16-4-8-19(9-5-16)22(35,23(25,26)27)24(28,29)30/h3-6,8-9,11-12,35H,7,10,13H2,1-2H3,(H,31,34)(H,32,33).
What are the key properties of N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide?
N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide has a molecular weight of 499.46 g/mol, XLogP of 5.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-3-[2-methyl-5-(5-methyl-1H-pyrazol-3-yl)phenyl]propanamide is sourced from PubChem (CID 90068404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).