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

C29H54F3N5 — CID 145012031

IUPAC6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine
SMILESCCCN(CCC)C1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1
InChIInChI=1S/C29H54F3N5/c1-4-16-36(17-5-2)24-14-8-21(9-15-24)19-33-27-26(30)28(35-20-34-27)37-18-6-7-25(37)22-10-12-23(13-11-22)29(3,31)32/h21-28,33-35H,4-20H2,1-3H3
InChIKeyYYYXFBUSGFNPRU-UHFFFAOYSA-N
MW529.78 g/mol
LogP5.32
Rot. Bonds11

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

6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine (PubChem CID 145012031) has the molecular formula C29H54F3N5 and a molecular weight of 529.78 g/mol. Its IUPAC name is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine.

Molecular Properties

Compound Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine
PubChem CID145012031
Molecular FormulaC29H54F3N5
Molecular Weight529.78 g/mol
Exact Mass529.43
IUPAC Name6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine
SMILESCCCN(CCC)C1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1
InChIInChI=1S/C29H54F3N5/c1-4-16-36(17-5-2)24-14-8-21(9-15-24)19-33-27-26(30)28(35-20-34-27)37-18-6-7-25(37)22-10-12-23(13-11-22)29(3,31)32/h21-28,33-35H,4-20H2,1-3H3
InChIKeyYYYXFBUSGFNPRU-UHFFFAOYSA-N
XLogP5.32
TPSA42.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.78
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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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-(2-ethyl-2-propylpentyl)-5-fluoro-1,3-diazinan-4-amine
CID 145012020
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-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine?
The IUPAC name of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine (CID 145012031) is 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine.
What is the SMILES notation for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine?
The canonical SMILES for 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine is CCCN(CCC)C1CCC(CNC2NCNC(N3CCCC3C3CCC(C(C)(F)F)CC3)C2F)CC1.
What is the InChIKey of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine?
The InChIKey is YYYXFBUSGFNPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54F3N5/c1-4-16-36(17-5-2)24-14-8-21(9-15-24)19-33-27-26(30)28(35-20-34-27)37-18-6-7-25(37)22-10-12-23(13-11-22)29(3,31)32/h21-28,33-35H,4-20H2,1-3H3.
What are the key properties of 6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine?
6-[2-[4-(1,1-difluoroethyl)cyclohexyl]pyrrolidin-1-yl]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine has a molecular weight of 529.78 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 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]-N-[[4-(dipropylamino)cyclohexyl]methyl]-5-fluoro-1,3-diazinan-4-amine is sourced from PubChem (CID 145012031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).