3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide

C24H35F2N3O3 — CID 169190998

IUPAC3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)NC1CCCC(F)(F)C1.Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C15H18N2O3.C9H17F2N/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-7(2)12-8-4-3-5-9(10,11)6-8/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7-8,12H,3-6H2,1-2H3
InChIKeyKPWVGRYCXWBWOK-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.95
Rot. Bonds7

About 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide

3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide (PubChem CID 169190998) has the molecular formula C24H35F2N3O3 and a molecular weight of 451.56 g/mol. Its IUPAC name is 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide.

Molecular Properties

Compound Name3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
PubChem CID169190998
Molecular FormulaC24H35F2N3O3
Molecular Weight451.56 g/mol
Exact Mass451.26
IUPAC Name3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide
SMILESCC(C)NC1CCCC(F)(F)C1.Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O
InChIInChI=1S/C15H18N2O3.C9H17F2N/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-7(2)12-8-4-3-5-9(10,11)6-8/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7-8,12H,3-6H2,1-2H3
InChIKeyKPWVGRYCXWBWOK-UHFFFAOYSA-N
XLogP3.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide?
The IUPAC name of 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide (CID 169190998) is 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide.
What is the SMILES notation for 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide?
The canonical SMILES for 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide is CC(C)NC1CCCC(F)(F)C1.Cc1ccc2c(c1)CN(C(C)CCC(=O)NC=O)C2=O.
What is the InChIKey of 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide?
The InChIKey is KPWVGRYCXWBWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3.C9H17F2N/c1-10-3-5-13-12(7-10)8-17(15(13)20)11(2)4-6-14(19)16-9-18;1-7(2)12-8-4-3-5-9(10,11)6-8/h3,5,7,9,11H,4,6,8H2,1-2H3,(H,16,18,19);7-8,12H,3-6H2,1-2H3.
What are the key properties of 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide?
3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide has a molecular weight of 451.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-propan-2-ylcyclohexan-1-amine;N-formyl-4-(6-methyl-3-oxo-1H-isoindol-2-yl)pentanamide is sourced from PubChem (CID 169190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).