4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

C31H29F6N3O2 — CID 22285754

IUPAC4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C31H29F6N3O2/c1-5-39(6-2)29(42)21-12-10-20(11-13-21)28(22-8-7-9-26(41)16-22)40-19(4)27(18(3)38-40)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h7-17,28,41H,5-6H2,1-4H3
InChIKeyLCSIHRWWEYBQCZ-UHFFFAOYSA-N
MW589.58 g/mol
LogP8.03
Rot. Bonds7

About 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide

4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (PubChem CID 22285754) has the molecular formula C31H29F6N3O2 and a molecular weight of 589.58 g/mol. Its IUPAC name is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
PubChem CID22285754
Molecular FormulaC31H29F6N3O2
Molecular Weight589.58 g/mol
Exact Mass589.22
IUPAC Name4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)cc1
InChIInChI=1S/C31H29F6N3O2/c1-5-39(6-2)29(42)21-12-10-20(11-13-21)28(22-8-7-9-26(41)16-22)40-19(4)27(18(3)38-40)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h7-17,28,41H,5-6H2,1-4H3
InChIKeyLCSIHRWWEYBQCZ-UHFFFAOYSA-N
XLogP8.03
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.58
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide (CID 22285754) is 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(C(c2cccc(O)c2)n2nc(C)c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2C)cc1.
What is the InChIKey of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
The InChIKey is LCSIHRWWEYBQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O2/c1-5-39(6-2)29(42)21-12-10-20(11-13-21)28(22-8-7-9-26(41)16-22)40-19(4)27(18(3)38-40)23-14-24(30(32,33)34)17-25(15-23)31(35,36)37/h7-17,28,41H,5-6H2,1-4H3.
What are the key properties of 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide?
4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide has a molecular weight of 589.58 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3,5-bis(trifluoromethyl)phenyl]-3,5-dimethylpyrazol-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide is sourced from PubChem (CID 22285754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).