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

C26H49F3N4 — CID 145012020

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine
SMILESCCCC(CC)(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C26H49F3N4/c1-5-14-26(7-3,15-6-2)17-30-23-22(27)24(32-18-31-23)33-16-8-9-21(33)19-10-12-20(13-11-19)25(4,28)29/h19-24,30-32H,5-18H2,1-4H3
InChIKeyORNWKQVHVLBJTP-UHFFFAOYSA-N
MW474.70 g/mol
LogP5.64
Rot. Bonds11

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

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine (PubChem CID 145012020) has the molecular formula C26H49F3N4 and a molecular weight of 474.70 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine
PubChem CID145012020
Molecular FormulaC26H49F3N4
Molecular Weight474.70 g/mol
Exact Mass474.39
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine
SMILESCCCC(CC)(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F
InChIInChI=1S/C26H49F3N4/c1-5-14-26(7-3,15-6-2)17-30-23-22(27)24(32-18-31-23)33-16-8-9-21(33)19-10-12-20(13-11-19)25(4,28)29/h19-24,30-32H,5-18H2,1-4H3
InChIKeyORNWKQVHVLBJTP-UHFFFAOYSA-N
XLogP5.64
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.70
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[Amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine
CID 123388866
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
CID 145011985
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-(2-propylpentyl)-1,3-diazinan-4-amine
CID 145012002
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine
CID 145012031
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine
CID 145012035
N-(cycloheptylmethyl)-5-fluoro-6-(2-methylpyrrolidin-1-yl)-1,3-diazinan-4-amine;1,1-difluoroethylcyclohexane
CID 145012045
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]-2-methylpyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
CID 145012055
1-(1,1-difluoroethyl)-4-methylcyclohexane;ethane;5-fluoro-N-(2-propan-2-ylhexyl)-6-pyrrolidin-1-yl-1,3-diazinan-4-amine
CID 145012059
5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]-4-methylpyrrolidin-1-yl]-N-(piperidin-3-ylmethyl)-1,3-diazinan-4-amine
CID 145012085
N-[(2-tert-butylcyclohexyl)methyl]-6-[(2R)-2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-1,3-diazinan-4-amine
CID 145012092
4-[2-[4-(1,1-Difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-6-methyl-1,3-diazinane
CID 145012104
N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
CID 145012106

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine?
The IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine (CID 145012020) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine is CCCC(CC)(CCC)CNC1NCNC(N2CCCC2C2CCC(C(C)(F)F)CC2)C1F.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine?
The InChIKey is ORNWKQVHVLBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49F3N4/c1-5-14-26(7-3,15-6-2)17-30-23-22(27)24(32-18-31-23)33-16-8-9-21(33)19-10-12-20(13-11-19)25(4,28)29/h19-24,30-32H,5-18H2,1-4H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine has a molecular weight of 474.70 g/mol, XLogP of 5.64, 11 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]-N-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine is sourced from PubChem (CID 145012020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).