5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide

C17H28F2N2O — CID 143132847

IUPAC5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide
SMILESCC1=CC=C(CNC(=O)CCCCNCCC(C)(F)F)CC1
InChIInChI=1S/C17H28F2N2O/c1-14-6-8-15(9-7-14)13-21-16(22)5-3-4-11-20-12-10-17(2,18)19/h6,8,20H,3-5,7,9-13H2,1-2H3,(H,21,22)
InChIKeyKSFSBSCVPVHPKG-UHFFFAOYSA-N
MW314.42 g/mol
LogP3.57
Rot. Bonds10

About 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide

5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide (PubChem CID 143132847) has the molecular formula C17H28F2N2O and a molecular weight of 314.42 g/mol. Its IUPAC name is 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide.

Molecular Properties

Compound Name5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide
PubChem CID143132847
Molecular FormulaC17H28F2N2O
Molecular Weight314.42 g/mol
Exact Mass314.22
IUPAC Name5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide
SMILESCC1=CC=C(CNC(=O)CCCCNCCC(C)(F)F)CC1
InChIInChI=1S/C17H28F2N2O/c1-14-6-8-15(9-7-14)13-21-16(22)5-3-4-11-20-12-10-17(2,18)19/h6,8,20H,3-5,7,9-13H2,1-2H3,(H,21,22)
InChIKeyKSFSBSCVPVHPKG-UHFFFAOYSA-N
XLogP3.57
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 53.57
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 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide?
The IUPAC name of 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide (CID 143132847) is 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide.
What is the SMILES notation for 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide?
The canonical SMILES for 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide is CC1=CC=C(CNC(=O)CCCCNCCC(C)(F)F)CC1.
What is the InChIKey of 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide?
The InChIKey is KSFSBSCVPVHPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F2N2O/c1-14-6-8-15(9-7-14)13-21-16(22)5-3-4-11-20-12-10-17(2,18)19/h6,8,20H,3-5,7,9-13H2,1-2H3,(H,21,22).
What are the key properties of 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide?
5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide has a molecular weight of 314.42 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3-difluorobutylamino)-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]pentanamide is sourced from PubChem (CID 143132847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).