(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide

C13H17F3N2O2 — CID 142747727

IUPAC(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)[C@@]1(CCCNC(=O)CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)9-10(19)18-8-4-7-12(11(17)20)5-2-1-3-6-12/h1-3,5H,4,6-9H2,(H2,17,20)(H,18,19)/t12-/m0/s1
InChIKeyJAUUDHARSQCETN-LBPRGKRZSA-N
MW290.29 g/mol
LogP1.82
Rot. Bonds6

About (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide

(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide (PubChem CID 142747727) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide
PubChem CID142747727
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)[C@@]1(CCCNC(=O)CC(F)(F)F)C=CC=CC1
InChIInChI=1S/C13H17F3N2O2/c14-13(15,16)9-10(19)18-8-4-7-12(11(17)20)5-2-1-3-6-12/h1-3,5H,4,6-9H2,(H2,17,20)(H,18,19)/t12-/m0/s1
InChIKeyJAUUDHARSQCETN-LBPRGKRZSA-N
XLogP1.82
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide (CID 142747727) is (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide is NC(=O)[C@@]1(CCCNC(=O)CC(F)(F)F)C=CC=CC1.
What is the InChIKey of (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is JAUUDHARSQCETN-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c14-13(15,16)9-10(19)18-8-4-7-12(11(17)20)5-2-1-3-6-12/h1-3,5H,4,6-9H2,(H2,17,20)(H,18,19)/t12-/m0/s1.
What are the key properties of (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide?
(1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 290.29 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-(3,3,3-trifluoropropanoylamino)propyl]cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 142747727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).