N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

C20H31F3N4O3 — CID 167764956

IUPACN-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(CC(=O)NC(CNC(=O)C(C)(O)C(F)(F)F)C1CCCCC1)c1cnn(C)c1
InChIInChI=1S/C20H31F3N4O3/c1-13(15-10-25-27(3)12-15)9-17(28)26-16(14-7-5-4-6-8-14)11-24-18(29)19(2,30)20(21,22)23/h10,12-14,16,30H,4-9,11H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyCEGUHOCNDGGUKO-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.41
Rot. Bonds8

About N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (PubChem CID 167764956) has the molecular formula C20H31F3N4O3 and a molecular weight of 432.49 g/mol. Its IUPAC name is N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
PubChem CID167764956
Molecular FormulaC20H31F3N4O3
Molecular Weight432.49 g/mol
Exact Mass432.23
IUPAC NameN-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
SMILESCC(CC(=O)NC(CNC(=O)C(C)(O)C(F)(F)F)C1CCCCC1)c1cnn(C)c1
InChIInChI=1S/C20H31F3N4O3/c1-13(15-10-25-27(3)12-15)9-17(28)26-16(14-7-5-4-6-8-14)11-24-18(29)19(2,30)20(21,22)23/h10,12-14,16,30H,4-9,11H2,1-3H3,(H,24,29)(H,26,28)
InChIKeyCEGUHOCNDGGUKO-UHFFFAOYSA-N
XLogP2.41
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The IUPAC name of N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide (CID 167764956) is N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The canonical SMILES for N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is CC(CC(=O)NC(CNC(=O)C(C)(O)C(F)(F)F)C1CCCCC1)c1cnn(C)c1.
What is the InChIKey of N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
The InChIKey is CEGUHOCNDGGUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O3/c1-13(15-10-25-27(3)12-15)9-17(28)26-16(14-7-5-4-6-8-14)11-24-18(29)19(2,30)20(21,22)23/h10,12-14,16,30H,4-9,11H2,1-3H3,(H,24,29)(H,26,28).
What are the key properties of N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide?
N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide has a molecular weight of 432.49 g/mol, XLogP of 2.41, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-2-[3-(1-methylpyrazol-4-yl)butanoylamino]ethyl]-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 167764956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).