N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide

C16H27F2N3O — CID 123253538

IUPACN-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide
SMILESCCCC(F)(F)CC(CCC(C)NC)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H27F2N3O/c1-4-7-16(17,18)10-13(6-5-12(2)20-3)14(22)21-15(11-19)8-9-15/h12-13,20H,4-10H2,1-3H3,(H,21,22)
InChIKeyYIOWUAUNCDKGCG-UHFFFAOYSA-N
MW315.41 g/mol
LogP2.99
Rot. Bonds10

About N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide

N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide (PubChem CID 123253538) has the molecular formula C16H27F2N3O and a molecular weight of 315.41 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide
PubChem CID123253538
Molecular FormulaC16H27F2N3O
Molecular Weight315.41 g/mol
Exact Mass315.21
IUPAC NameN-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide
SMILESCCCC(F)(F)CC(CCC(C)NC)C(=O)NC1(C#N)CC1
InChIInChI=1S/C16H27F2N3O/c1-4-7-16(17,18)10-13(6-5-12(2)20-3)14(22)21-15(11-19)8-9-15/h12-13,20H,4-10H2,1-3H3,(H,21,22)
InChIKeyYIOWUAUNCDKGCG-UHFFFAOYSA-N
XLogP2.99
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide (CID 123253538) is N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide is CCCC(F)(F)CC(CCC(C)NC)C(=O)NC1(C#N)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide?
The InChIKey is YIOWUAUNCDKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O/c1-4-7-16(17,18)10-13(6-5-12(2)20-3)14(22)21-15(11-19)8-9-15/h12-13,20H,4-10H2,1-3H3,(H,21,22).
What are the key properties of N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide?
N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide has a molecular weight of 315.41 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4,4-difluoro-2-[3-(methylamino)butyl]heptanamide is sourced from PubChem (CID 123253538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).