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

C23H42F3N5 — CID 145011985

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CN1
InChIInChI=1S/C23H42F3N5/c1-15-5-6-16(12-27-15)13-28-21-20(24)22(30-14-29-21)31-11-3-4-19(31)17-7-9-18(10-8-17)23(2,25)26/h15-22,27-30H,3-14H2,1-2H3
InChIKeyPOHCZASRTMMMAF-UHFFFAOYSA-N
MW445.62 g/mol
LogP3.03
Rot. Bonds6

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

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine (PubChem CID 145011985) has the molecular formula C23H42F3N5 and a molecular weight of 445.62 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
PubChem CID145011985
Molecular FormulaC23H42F3N5
Molecular Weight445.62 g/mol
Exact Mass445.34
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine
SMILESCC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CN1
InChIInChI=1S/C23H42F3N5/c1-15-5-6-16(12-27-15)13-28-21-20(24)22(30-14-29-21)31-11-3-4-19(31)17-7-9-18(10-8-17)23(2,25)26/h15-22,27-30H,3-14H2,1-2H3
InChIKeyPOHCZASRTMMMAF-UHFFFAOYSA-N
XLogP3.03
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.62
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-diaminopropyl)-2-N-[(1S)-1-(4-fluorocyclohexyl)ethyl]-6-N-piperazin-2-ylpiperidine-2,6-diamine
CID 89952090
2-[6-(3,4-Difluorocyclohexyl)-5-fluoropiperidin-3-yl]-5-methyl-1,3-diazinane
CID 90253376
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
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544405
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-4-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544410
4-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-2-methyl-1-[5-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544423
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[4-(trifluoromethyl)-1,3-diazinan-2-yl]piperazine
CID 140544440
1-[2-fluoro-5-[4-[[4-[5-(trifluoromethyl)piperidin-2-yl]piperazin-1-yl]methyl]pyrazolidin-3-yl]cyclohexyl]-N,N-dimethylmethanamine
CID 140544459
1-[[3-(4-Fluorocyclohexyl)pyrazolidin-4-yl]methyl]-4-[3-(trifluoromethyl)piperidin-2-yl]piperazine
CID 140544468
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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The IUPAC name of 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) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)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-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine is CC1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CN1.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
The InChIKey is POHCZASRTMMMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42F3N5/c1-15-5-6-16(12-27-15)13-28-21-20(24)22(30-14-29-21)31-11-3-4-19(31)17-7-9-18(10-8-17)23(2,25)26/h15-22,27-30H,3-14H2,1-2H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-5-fluoro-N-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine has a molecular weight of 445.62 g/mol, XLogP of 3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 5 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-[(6-methylpiperidin-3-yl)methyl]-1,3-diazinan-4-amine is sourced from PubChem (CID 145011985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).