N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide

C18H29F3N4O2 — CID 87424802

IUPACN-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide
SMILESCC(C)(O)Cn1ccc(N(C[C@@H](N)CC2CCCCC2)C(=O)C(F)(F)F)n1
InChIInChI=1S/C18H29F3N4O2/c1-17(2,27)12-24-9-8-15(23-24)25(16(26)18(19,20)21)11-14(22)10-13-6-4-3-5-7-13/h8-9,13-14,27H,3-7,10-12,22H2,1-2H3/t14-/m0/s1
InChIKeyDVTONUWNUNDCHQ-AWEZNQCLSA-N
MW390.45 g/mol
LogP2.85
Rot. Bonds7

About N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide

N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide (PubChem CID 87424802) has the molecular formula C18H29F3N4O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide
PubChem CID87424802
Molecular FormulaC18H29F3N4O2
Molecular Weight390.45 g/mol
Exact Mass390.22
IUPAC NameN-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide
SMILESCC(C)(O)Cn1ccc(N(C[C@@H](N)CC2CCCCC2)C(=O)C(F)(F)F)n1
InChIInChI=1S/C18H29F3N4O2/c1-17(2,27)12-24-9-8-15(23-24)25(16(26)18(19,20)21)11-14(22)10-13-6-4-3-5-7-13/h8-9,13-14,27H,3-7,10-12,22H2,1-2H3/t14-/m0/s1
InChIKeyDVTONUWNUNDCHQ-AWEZNQCLSA-N
XLogP2.85
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide?
The IUPAC name of N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide (CID 87424802) is N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide?
The canonical SMILES for N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide is CC(C)(O)Cn1ccc(N(C[C@@H](N)CC2CCCCC2)C(=O)C(F)(F)F)n1.
What is the InChIKey of N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide?
The InChIKey is DVTONUWNUNDCHQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H29F3N4O2/c1-17(2,27)12-24-9-8-15(23-24)25(16(26)18(19,20)21)11-14(22)10-13-6-4-3-5-7-13/h8-9,13-14,27H,3-7,10-12,22H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide?
N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide has a molecular weight of 390.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-cyclohexylpropyl]-2,2,2-trifluoro-N-[1-(2-hydroxy-2-methylpropyl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 87424802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).