5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide

C15H20F3NO — CID 162546491

IUPAC5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC1C=C(C2(C)CC2)C=C(C(=O)N[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C15H20F3NO/c1-9-6-11(8-12(7-9)14(3)4-5-14)13(20)19-10(2)15(16,17)18/h7-10H,4-6H2,1-3H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyZLCAQBKFLCJMFM-AXDSSHIGSA-N
MW287.32 g/mol
LogP3.75
Rot. Bonds3

About 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide

5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 162546491) has the molecular formula C15H20F3NO and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID162546491
Molecular FormulaC15H20F3NO
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC1C=C(C2(C)CC2)C=C(C(=O)N[C@@H](C)C(F)(F)F)C1
InChIInChI=1S/C15H20F3NO/c1-9-6-11(8-12(7-9)14(3)4-5-14)13(20)19-10(2)15(16,17)18/h7-10H,4-6H2,1-3H3,(H,19,20)/t9?,10-/m0/s1
InChIKeyZLCAQBKFLCJMFM-AXDSSHIGSA-N
XLogP3.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide (CID 162546491) is 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide is CC1C=C(C2(C)CC2)C=C(C(=O)N[C@@H](C)C(F)(F)F)C1.
What is the InChIKey of 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ZLCAQBKFLCJMFM-AXDSSHIGSA-N. The full InChI is InChI=1S/C15H20F3NO/c1-9-6-11(8-12(7-9)14(3)4-5-14)13(20)19-10(2)15(16,17)18/h7-10H,4-6H2,1-3H3,(H,19,20)/t9?,10-/m0/s1.
What are the key properties of 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide?
5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 287.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1-methylcyclopropyl)-N-[(2S)-1,1,1-trifluoropropan-2-yl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 162546491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).