5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide

C33H42F3N7O3 — CID 46913331

IUPAC5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCCN(CC1CCN(c2c(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C33H42F3N7O3/c1-4-42(31(45)38-25-6-5-22(17-37)26(13-25)33(34,35)36)18-20-7-9-43(10-8-20)30-19(2)27(40-41(30)3)29(44)39-28-23-11-21-12-24(28)16-32(46,14-21)15-23/h5-6,13,20-21,23-24,28,46H,4,7-12,14-16,18H2,1-3H3,(H,38,45)(H,39,44)
InChIKeySUAMCNKQYKPTRO-UHFFFAOYSA-N
MW641.74 g/mol
LogP5.06
Rot. Bonds7

About 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide

5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide (PubChem CID 46913331) has the molecular formula C33H42F3N7O3 and a molecular weight of 641.74 g/mol. Its IUPAC name is 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
PubChem CID46913331
Molecular FormulaC33H42F3N7O3
Molecular Weight641.74 g/mol
Exact Mass641.33
IUPAC Name5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide
SMILESCCN(CC1CCN(c2c(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C33H42F3N7O3/c1-4-42(31(45)38-25-6-5-22(17-37)26(13-25)33(34,35)36)18-20-7-9-43(10-8-20)30-19(2)27(40-41(30)3)29(44)39-28-23-11-21-12-24(28)16-32(46,14-21)15-23/h5-6,13,20-21,23-24,28,46H,4,7-12,14-16,18H2,1-3H3,(H,38,45)(H,39,44)
InChIKeySUAMCNKQYKPTRO-UHFFFAOYSA-N
XLogP5.06
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.74
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The IUPAC name of 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide (CID 46913331) is 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The canonical SMILES for 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide is CCN(CC1CCN(c2c(C)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)nn2C)CC1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
The InChIKey is SUAMCNKQYKPTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42F3N7O3/c1-4-42(31(45)38-25-6-5-22(17-37)26(13-25)33(34,35)36)18-20-7-9-43(10-8-20)30-19(2)27(40-41(30)3)29(44)39-28-23-11-21-12-24(28)16-32(46,14-21)15-23/h5-6,13,20-21,23-24,28,46H,4,7-12,14-16,18H2,1-3H3,(H,38,45)(H,39,44).
What are the key properties of 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide?
5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide has a molecular weight of 641.74 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[[4-cyano-3-(trifluoromethyl)phenyl]carbamoyl-ethylamino]methyl]piperidin-1-yl]-N-(5-hydroxy-2-adamantyl)-1,4-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 46913331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).