N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide

C22H30F5N7O2S — CID 155016835

IUPACN-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide
SMILESCCCN(CCCNc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)S(C)(=O)=O
InChIInChI=1S/C22H30F5N7O2S/c1-3-13-34(37(2,35)36)14-5-12-28-19-31-18(16-6-4-7-17(30-16)22(25,26)27)32-20(33-19)29-15-8-10-21(23,24)11-9-15/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyYUYXXTQOZKKGKP-UHFFFAOYSA-N
MW551.59 g/mol
LogP4.42
Rot. Bonds11

About N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide

N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide (PubChem CID 155016835) has the molecular formula C22H30F5N7O2S and a molecular weight of 551.59 g/mol. Its IUPAC name is N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide
PubChem CID155016835
Molecular FormulaC22H30F5N7O2S
Molecular Weight551.59 g/mol
Exact Mass551.21
IUPAC NameN-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide
SMILESCCCN(CCCNc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)S(C)(=O)=O
InChIInChI=1S/C22H30F5N7O2S/c1-3-13-34(37(2,35)36)14-5-12-28-19-31-18(16-6-4-7-17(30-16)22(25,26)27)32-20(33-19)29-15-8-10-21(23,24)11-9-15/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,28,29,31,32,33)
InChIKeyYUYXXTQOZKKGKP-UHFFFAOYSA-N
XLogP4.42
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide?
The IUPAC name of N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide (CID 155016835) is N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide.
What is the SMILES notation for N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide?
The canonical SMILES for N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide is CCCN(CCCNc1nc(NC2CCC(F)(F)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide?
The InChIKey is YUYXXTQOZKKGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F5N7O2S/c1-3-13-34(37(2,35)36)14-5-12-28-19-31-18(16-6-4-7-17(30-16)22(25,26)27)32-20(33-19)29-15-8-10-21(23,24)11-9-15/h4,6-7,15H,3,5,8-14H2,1-2H3,(H2,28,29,31,32,33).
What are the key properties of N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide?
N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide has a molecular weight of 551.59 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4,4-difluorocyclohexyl)amino]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]amino]propyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 155016835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).