N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

C16H20F3N3O2 — CID 164635705

IUPACN-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
SMILESC[C@@]1(NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)CC=CCC1
InChIInChI=1S/C16H20F3N3O2/c1-15(6-3-2-4-7-15)20-13(23)9-22-12-5-8-24-10-11(12)14(21-22)16(17,18)19/h2-3H,4-10H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyDHQLDHMMYGVQFF-OAHLLOKOSA-N
MW343.35 g/mol
LogP2.59
Rot. Bonds3

About N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide

N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (PubChem CID 164635705) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
PubChem CID164635705
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC NameN-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide
SMILESC[C@@]1(NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)CC=CCC1
InChIInChI=1S/C16H20F3N3O2/c1-15(6-3-2-4-7-15)20-13(23)9-22-12-5-8-24-10-11(12)14(21-22)16(17,18)19/h2-3H,4-10H2,1H3,(H,20,23)/t15-/m1/s1
InChIKeyDHQLDHMMYGVQFF-OAHLLOKOSA-N
XLogP2.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide (CID 164635705) is N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is C[C@@]1(NC(=O)Cn2nc(C(F)(F)F)c3c2CCOC3)CC=CCC1.
What is the InChIKey of N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
The InChIKey is DHQLDHMMYGVQFF-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(6-3-2-4-7-15)20-13(23)9-22-12-5-8-24-10-11(12)14(21-22)16(17,18)19/h2-3H,4-10H2,1H3,(H,20,23)/t15-/m1/s1.
What are the key properties of N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide?
N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide has a molecular weight of 343.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-methylcyclohex-3-en-1-yl]-2-[3-(trifluoromethyl)-6,7-dihydro-4H-pyrano[4,3-c]pyrazol-1-yl]acetamide is sourced from PubChem (CID 164635705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).