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

C33H30F6N8O — CID 175070993

IUPAC1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESFc1ccc(N(c2ccc(C(F)(F)F)cc2)C2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1
InChIInChI=1S/C33H30F6N8O/c34-21-7-11-23(12-8-21)46(22-9-5-20(6-10-22)33(37,38)39)24-13-16-45(17-14-24)31-42-29(27-19-40-15-18-48-27)43-32(44-31)47-26-4-2-1-3-25(26)41-30(47)28(35)36/h1-12,24,27-28,40H,13-19H2
InChIKeyREIYJDNPIPQFMT-UHFFFAOYSA-N
MW668.65 g/mol
LogP6.77
Rot. Bonds7

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

1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (PubChem CID 175070993) has the molecular formula C33H30F6N8O and a molecular weight of 668.65 g/mol. Its IUPAC name is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
PubChem CID175070993
Molecular FormulaC33H30F6N8O
Molecular Weight668.65 g/mol
Exact Mass668.24
IUPAC Name1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine
SMILESFc1ccc(N(c2ccc(C(F)(F)F)cc2)C2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1
InChIInChI=1S/C33H30F6N8O/c34-21-7-11-23(12-8-21)46(22-9-5-20(6-10-22)33(37,38)39)24-13-16-45(17-14-24)31-42-29(27-19-40-15-18-48-27)43-32(44-31)47-26-4-2-1-3-25(26)41-30(47)28(35)36/h1-12,24,27-28,40H,13-19H2
InChIKeyREIYJDNPIPQFMT-UHFFFAOYSA-N
XLogP6.77
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.65
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The IUPAC name of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine (CID 175070993) is 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine.
What is the SMILES notation for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The canonical SMILES for 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is Fc1ccc(N(c2ccc(C(F)(F)F)cc2)C2CCN(c3nc(C4CNCCO4)nc(-n4c(C(F)F)nc5ccccc54)n3)CC2)cc1.
What is the InChIKey of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
The InChIKey is REIYJDNPIPQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6N8O/c34-21-7-11-23(12-8-21)46(22-9-5-20(6-10-22)33(37,38)39)24-13-16-45(17-14-24)31-42-29(27-19-40-15-18-48-27)43-32(44-31)47-26-4-2-1-3-25(26)41-30(47)28(35)36/h1-12,24,27-28,40H,13-19H2.
What are the key properties of 1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine?
1-[4-[2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine has a molecular weight of 668.65 g/mol, XLogP of 6.77, 7 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-2-yl-1,3,5-triazin-2-yl]-N-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]piperidin-4-amine is sourced from PubChem (CID 175070993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).