N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide

C20H27F2NO — CID 70837189

IUPACN-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CC=C(C2C=C(F)C=C(F)C2)CC1)C1CC1
InChIInChI=1S/C20H27F2NO/c1-2-9-23(19-7-8-19)20(24)10-14-3-5-15(6-4-14)16-11-17(21)13-18(22)12-16/h5,11,13-14,16,19H,2-4,6-10,12H2,1H3
InChIKeyMKEPWYAMLOSBGM-UHFFFAOYSA-N
MW335.44 g/mol
LogP5.23
Rot. Bonds6

About N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide

N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide (PubChem CID 70837189) has the molecular formula C20H27F2NO and a molecular weight of 335.44 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide
PubChem CID70837189
Molecular FormulaC20H27F2NO
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC NameN-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide
SMILESCCCN(C(=O)CC1CC=C(C2C=C(F)C=C(F)C2)CC1)C1CC1
InChIInChI=1S/C20H27F2NO/c1-2-9-23(19-7-8-19)20(24)10-14-3-5-15(6-4-14)16-11-17(21)13-18(22)12-16/h5,11,13-14,16,19H,2-4,6-10,12H2,1H3
InChIKeyMKEPWYAMLOSBGM-UHFFFAOYSA-N
XLogP5.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide?
The IUPAC name of N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide (CID 70837189) is N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide?
The canonical SMILES for N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide is CCCN(C(=O)CC1CC=C(C2C=C(F)C=C(F)C2)CC1)C1CC1.
What is the InChIKey of N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide?
The InChIKey is MKEPWYAMLOSBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO/c1-2-9-23(19-7-8-19)20(24)10-14-3-5-15(6-4-14)16-11-17(21)13-18(22)12-16/h5,11,13-14,16,19H,2-4,6-10,12H2,1H3.
What are the key properties of N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide?
N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide has a molecular weight of 335.44 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-(3,5-difluorocyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]-N-propylacetamide is sourced from PubChem (CID 70837189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).