3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine

C24H45FN4 — CID 123388866

IUPAC3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine
SMILESCC1CC(C2NCCCC2C2CCC(C)N2C(N)C2CCCC(N)C2)CCC1F
InChIInChI=1S/C24H45FN4/c1-15-13-17(9-10-21(15)25)23-20(7-4-12-28-23)22-11-8-16(2)29(22)24(27)18-5-3-6-19(26)14-18/h15-24,28H,3-14,26-27H2,1-2H3
InChIKeyZDBDQUBOXUHWAH-UHFFFAOYSA-N
MW408.65 g/mol
LogP3.78
Rot. Bonds4

About 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine

3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine (PubChem CID 123388866) has the molecular formula C24H45FN4 and a molecular weight of 408.65 g/mol. Its IUPAC name is 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine
PubChem CID123388866
Molecular FormulaC24H45FN4
Molecular Weight408.65 g/mol
Exact Mass408.36
IUPAC Name3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine
SMILESCC1CC(C2NCCCC2C2CCC(C)N2C(N)C2CCCC(N)C2)CCC1F
InChIInChI=1S/C24H45FN4/c1-15-13-17(9-10-21(15)25)23-20(7-4-12-28-23)22-11-8-16(2)29(22)24(27)18-5-3-6-19(26)14-18/h15-24,28H,3-14,26-27H2,1-2H3
InChIKeyZDBDQUBOXUHWAH-UHFFFAOYSA-N
XLogP3.78
TPSA67.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.65
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(4-Fluorocyclohexyl)-5-(4-methylcyclohexyl)pyrrolidin-3-yl]-1-methylpiperidine
CID 68029988
2-Ethyl-6-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]piperidin-2-amine
CID 123749120
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
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
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
N-(cyclobutylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
CID 145012106
N-(cyclohexylmethyl)-5-fluoro-6-[2-[4-(2-fluoropropan-2-yl)cyclohexyl]pyrrolidin-1-yl]-1,3-diazinan-4-amine
CID 145012107

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine?
The IUPAC name of 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine (CID 123388866) is 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine is CC1CC(C2NCCCC2C2CCC(C)N2C(N)C2CCCC(N)C2)CCC1F.
What is the InChIKey of 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine?
The InChIKey is ZDBDQUBOXUHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45FN4/c1-15-13-17(9-10-21(15)25)23-20(7-4-12-28-23)22-11-8-16(2)29(22)24(27)18-5-3-6-19(26)14-18/h15-24,28H,3-14,26-27H2,1-2H3.
What are the key properties of 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine?
3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine has a molecular weight of 408.65 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[2-[2-(4-fluoro-3-methylcyclohexyl)piperidin-3-yl]-5-methylpyrrolidin-1-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 123388866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).