1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine

C27H27F5N8O — CID 121354718

IUPAC1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCC(Nc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H27F5N8O/c28-22(29)23-34-20-7-3-4-8-21(20)40(23)26-36-24(35-25(37-26)39-13-15-41-16-14-39)38-11-9-17(10-12-38)33-19-6-2-1-5-18(19)27(30,31)32/h1-8,17,22,33H,9-16H2
InChIKeyVRGKJOKYXCAPAW-UHFFFAOYSA-N
MW574.56 g/mol
LogP5.08
Rot. Bonds6

About 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine

1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 121354718) has the molecular formula C27H27F5N8O and a molecular weight of 574.56 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID121354718
Molecular FormulaC27H27F5N8O
Molecular Weight574.56 g/mol
Exact Mass574.22
IUPAC Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESFC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCC(Nc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C27H27F5N8O/c28-22(29)23-34-20-7-3-4-8-21(20)40(23)26-36-24(35-25(37-26)39-13-15-41-16-14-39)38-11-9-17(10-12-38)33-19-6-2-1-5-18(19)27(30,31)32/h1-8,17,22,33H,9-16H2
InChIKeyVRGKJOKYXCAPAW-UHFFFAOYSA-N
XLogP5.08
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[4-chloro-6-[2-(difluoromethyl)benzimidazol-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 22036872
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperidin-3-amine
CID 134147858
N-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]-2-methoxyacetamide
CID 67980102
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 175347238
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(2-methoxyphenyl)piperidin-4-amine
CID 175070982
1-[4-[[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]cyclohexyl]butan-2-one
CID 159700704
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-(1-methylpiperidin-4-yl)oxypyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66854529
(2R,3S)-4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-2,3-dimethylmorpholine
CID 42613855
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-sulfinic acid
CID 118638783
4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 11955443
(2S)-1-[4-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-2-(methylamino)propan-1-one
CID 71527008
4-[2-(difluoromethyl)benzimidazol-1-yl]-N-[2-methyl-1-(2-methylphenyl)propan-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 66570855

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine (CID 121354718) is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine is FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCC(Nc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is VRGKJOKYXCAPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N8O/c28-22(29)23-34-20-7-3-4-8-21(20)40(23)26-36-24(35-25(37-26)39-13-15-41-16-14-39)38-11-9-17(10-12-38)33-19-6-2-1-5-18(19)27(30,31)32/h1-8,17,22,33H,9-16H2.
What are the key properties of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 574.56 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 121354718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).