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

C24H43F3N4 — CID 145012035

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1
InChIInChI=1S/C24H43F3N4/c1-16-5-7-17(8-6-16)14-28-22-21(25)23(30-15-29-22)31-13-3-4-20(31)18-9-11-19(12-10-18)24(2,26)27/h16-23,28-30H,3-15H2,1-2H3
InChIKeyNNPBEFGMQJGVTD-UHFFFAOYSA-N
MW444.63 g/mol
LogP4.47
Rot. Bonds6

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

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine (PubChem CID 145012035) has the molecular formula C24H43F3N4 and a molecular weight of 444.63 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine
PubChem CID145012035
Molecular FormulaC24H43F3N4
Molecular Weight444.63 g/mol
Exact Mass444.34
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1
InChIInChI=1S/C24H43F3N4/c1-16-5-7-17(8-6-16)14-28-22-21(25)23(30-15-29-22)31-13-3-4-20(31)18-9-11-19(12-10-18)24(2,26)27/h16-23,28-30H,3-15H2,1-2H3
InChIKeyNNPBEFGMQJGVTD-UHFFFAOYSA-N
XLogP4.47
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.63
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine with MolForge

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Related Compounds

4-[2-(4-Fluorocyclohexyl)-5-(4-methylcyclohexyl)pyrrolidin-3-yl]-1-methylpiperidine
CID 68029988
3-[Amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine
CID 123388866
2-[5-Fluoro-6-[4-(trifluoromethyl)cyclohexyl]piperidin-3-yl]-5-methyl-1,3-diazinane
CID 126514848
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-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine
CID 145012020
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine
CID 145012031
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine (CID 145012035) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine is CC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine?
The InChIKey is NNPBEFGMQJGVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43F3N4/c1-16-5-7-17(8-6-16)14-28-22-21(25)23(30-15-29-22)31-13-3-4-20(31)18-9-11-19(12-10-18)24(2,26)27/h16-23,28-30H,3-15H2,1-2H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine has a molecular weight of 444.63 g/mol, XLogP of 4.47, 6 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-[(4-methylcyclohexyl)methyl]-1,3-diazinan-4-amine is sourced from PubChem (CID 145012035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).