N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C36H33F3N4O2 — CID 70143639

IUPACN-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1c(C)nn(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)c3)cc2)c1C
InChIInChI=1S/C36H33F3N4O2/c1-4-8-31-23(2)42-43(24(31)3)30-19-13-25(14-20-30)22-40-34(44)27-9-7-10-29(21-27)41-35(45)33-12-6-5-11-32(33)26-15-17-28(18-16-26)36(37,38)39/h5-7,9-21H,4,8,22H2,1-3H3,(H,40,44)(H,41,45)
InChIKeyYOPVLTVAWZVOON-UHFFFAOYSA-N
MW610.68 g/mol
LogP8.31
Rot. Bonds9

About N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 70143639) has the molecular formula C36H33F3N4O2 and a molecular weight of 610.68 g/mol. Its IUPAC name is N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID70143639
Molecular FormulaC36H33F3N4O2
Molecular Weight610.68 g/mol
Exact Mass610.26
IUPAC NameN-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCCCc1c(C)nn(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)c3)cc2)c1C
InChIInChI=1S/C36H33F3N4O2/c1-4-8-31-23(2)42-43(24(31)3)30-19-13-25(14-20-30)22-40-34(44)27-9-7-10-29(21-27)41-35(45)33-12-6-5-11-32(33)26-15-17-28(18-16-26)36(37,38)39/h5-7,9-21H,4,8,22H2,1-3H3,(H,40,44)(H,41,45)
InChIKeyYOPVLTVAWZVOON-UHFFFAOYSA-N
XLogP8.31
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 70143639) is N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is CCCc1c(C)nn(-c2ccc(CNC(=O)c3cccc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)c3)cc2)c1C.
What is the InChIKey of N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is YOPVLTVAWZVOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N4O2/c1-4-8-31-23(2)42-43(24(31)3)30-19-13-25(14-20-30)22-40-34(44)27-9-7-10-29(21-27)41-35(45)33-12-6-5-11-32(33)26-15-17-28(18-16-26)36(37,38)39/h5-7,9-21H,4,8,22H2,1-3H3,(H,40,44)(H,41,45).
What are the key properties of N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 610.68 g/mol, XLogP of 8.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3,5-dimethyl-4-propylpyrazol-1-yl)phenyl]methylcarbamoyl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70143639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).