1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide

C24H22F6N4O2 — CID 44634175

IUPAC1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C24H22F6N4O2/c1-13(2)31-21(35)16-6-4-5-7-17(16)22(36)32-18-9-8-15(10-14(18)3)12-34-20(24(28,29)30)11-19(33-34)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyNNMLIENBHIXPLM-UHFFFAOYSA-N
MW512.45 g/mol
LogP5.67
Rot. Bonds6

About 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide

1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide (PubChem CID 44634175) has the molecular formula C24H22F6N4O2 and a molecular weight of 512.45 g/mol. Its IUPAC name is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
PubChem CID44634175
Molecular FormulaC24H22F6N4O2
Molecular Weight512.45 g/mol
Exact Mass512.16
IUPAC Name1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide
SMILESCc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)C
InChIInChI=1S/C24H22F6N4O2/c1-13(2)31-21(35)16-6-4-5-7-17(16)22(36)32-18-9-8-15(10-14(18)3)12-34-20(24(28,29)30)11-19(33-34)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,31,35)(H,32,36)
InChIKeyNNMLIENBHIXPLM-UHFFFAOYSA-N
XLogP5.67
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The IUPAC name of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide (CID 44634175) is 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide is Cc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)ccc1NC(=O)c1ccccc1C(=O)NC(C)C.
What is the InChIKey of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
The InChIKey is NNMLIENBHIXPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O2/c1-13(2)31-21(35)16-6-4-5-7-17(16)22(36)32-18-9-8-15(10-14(18)3)12-34-20(24(28,29)30)11-19(33-34)23(25,26)27/h4-11,13H,12H2,1-3H3,(H,31,35)(H,32,36).
What are the key properties of 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide?
1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide has a molecular weight of 512.45 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-2-methylphenyl]-2-N-propan-2-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 44634175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).