N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine

C28H35F2N7 — CID 142990880

IUPACN-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(-c2nc(N3CCCN(c4ncccc4C(F)F)CC3)nc(N(C)C3CCCCC3)n2)cc1
InChIInChI=1S/C28H35F2N7/c1-20-11-13-21(14-12-20)25-32-27(35(2)22-8-4-3-5-9-22)34-28(33-25)37-17-7-16-36(18-19-37)26-23(24(29)30)10-6-15-31-26/h6,10-15,22,24H,3-5,7-9,16-19H2,1-2H3
InChIKeyTWFGYHNJFKKXOM-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.67
Rot. Bonds6

About N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine

N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine (PubChem CID 142990880) has the molecular formula C28H35F2N7 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine
PubChem CID142990880
Molecular FormulaC28H35F2N7
Molecular Weight507.63 g/mol
Exact Mass507.29
IUPAC NameN-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine
SMILESCc1ccc(-c2nc(N3CCCN(c4ncccc4C(F)F)CC3)nc(N(C)C3CCCCC3)n2)cc1
InChIInChI=1S/C28H35F2N7/c1-20-11-13-21(14-12-20)25-32-27(35(2)22-8-4-3-5-9-22)34-28(33-25)37-17-7-16-36(18-19-37)26-23(24(29)30)10-6-15-31-26/h6,10-15,22,24H,3-5,7-9,16-19H2,1-2H3
InChIKeyTWFGYHNJFKKXOM-UHFFFAOYSA-N
XLogP5.67
TPSA61.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine?
The IUPAC name of N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine (CID 142990880) is N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine?
The canonical SMILES for N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine is Cc1ccc(-c2nc(N3CCCN(c4ncccc4C(F)F)CC3)nc(N(C)C3CCCCC3)n2)cc1.
What is the InChIKey of N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine?
The InChIKey is TWFGYHNJFKKXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7/c1-20-11-13-21(14-12-20)25-32-27(35(2)22-8-4-3-5-9-22)34-28(33-25)37-17-7-16-36(18-19-37)26-23(24(29)30)10-6-15-31-26/h6,10-15,22,24H,3-5,7-9,16-19H2,1-2H3.
What are the key properties of N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine?
N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine has a molecular weight of 507.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-[3-(difluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-methyl-6-(4-methylphenyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 142990880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).