N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane

C25H47F3N4 — CID 145012045

IUPACN-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane
SMILESCC(F)(F)C1CCCCC1.CC1CCCN1C1NCNC(NCC2CCCCCC2)C1F
InChIInChI=1S/C17H33FN4.C8H14F2/c1-13-7-6-10-22(13)17-15(18)16(20-12-21-17)19-11-14-8-4-2-3-5-9-14;1-8(9,10)7-5-3-2-4-6-7/h13-17,19-21H,2-12H2,1H3;7H,2-6H2,1H3
InChIKeyISLDRHMVSRDHIF-UHFFFAOYSA-N
MW460.67 g/mol
LogP5.39
Rot. Bonds5

About N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane

N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane (PubChem CID 145012045) has the molecular formula C25H47F3N4 and a molecular weight of 460.67 g/mol. Its IUPAC name is N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane.

Molecular Properties

Compound NameN-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane
PubChem CID145012045
Molecular FormulaC25H47F3N4
Molecular Weight460.67 g/mol
Exact Mass460.38
IUPAC NameN-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane
SMILESCC(F)(F)C1CCCCC1.CC1CCCN1C1NCNC(NCC2CCCCCC2)C1F
InChIInChI=1S/C17H33FN4.C8H14F2/c1-13-7-6-10-22(13)17-15(18)16(20-12-21-17)19-11-14-8-4-2-3-5-9-14;1-8(9,10)7-5-3-2-4-6-7/h13-17,19-21H,2-12H2,1H3;7H,2-6H2,1H3
InChIKeyISLDRHMVSRDHIF-UHFFFAOYSA-N
XLogP5.39
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane?
The IUPAC name of N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane (CID 145012045) is N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane.
What is the SMILES notation for N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane?
The canonical SMILES for N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane is CC(F)(F)C1CCCCC1.CC1CCCN1C1NCNC(NCC2CCCCCC2)C1F.
What is the InChIKey of N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane?
The InChIKey is ISLDRHMVSRDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FN4.C8H14F2/c1-13-7-6-10-22(13)17-15(18)16(20-12-21-17)19-11-14-8-4-2-3-5-9-14;1-8(9,10)7-5-3-2-4-6-7/h13-17,19-21H,2-12H2,1H3;7H,2-6H2,1H3.
What are the key properties of N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane?
N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane has a molecular weight of 460.67 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane is sourced from PubChem (CID 145012045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).