6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine

C24H45F3N4 — CID 145012002

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine
SMILESCCCC(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C24H45F3N4/c1-4-7-17(8-5-2)15-28-22-21(25)23(30-16-29-22)31-14-6-9-20(31)18-10-12-19(13-11-18)24(3,26)27/h17-23,28-30H,4-16H2,1-3H3
InChIKeyPBRKYXSUECXNAX-UHFFFAOYSA-N
MW446.65 g/mol
LogP4.86
Rot. Bonds10

About 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine (PubChem CID 145012002) has the molecular formula C24H45F3N4 and a molecular weight of 446.65 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine
PubChem CID145012002
Molecular FormulaC24H45F3N4
Molecular Weight446.65 g/mol
Exact Mass446.36
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine
SMILESCCCC(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C24H45F3N4/c1-4-7-17(8-5-2)15-28-22-21(25)23(30-16-29-22)31-14-6-9-20(31)18-10-12-19(13-11-18)24(3,26)27/h17-23,28-30H,4-16H2,1-3H3
InChIKeyPBRKYXSUECXNAX-UHFFFAOYSA-N
XLogP4.86
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine?
The IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine (CID 145012002) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine is CCCC(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine?
The InChIKey is PBRKYXSUECXNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F3N4/c1-4-7-17(8-5-2)15-28-22-21(25)23(30-16-29-22)31-14-6-9-20(31)18-10-12-19(13-11-18)24(3,26)27/h17-23,28-30H,4-16H2,1-3H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine has a molecular weight of 446.65 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine is sourced from PubChem (CID 145012002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).