1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone

C27H35ClF2N8O3 — CID 58168384

IUPAC1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone
SMILESCCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(C(=O)CCl)CC2)n1
InChIInChI=1S/C27H35ClF2N8O3/c1-3-4-14-41-20-7-5-6-19-22(20)31-24(23(29)30)38(19)27-33-25(32-26(34-27)37-12-15-40-16-13-37)35(2)18-8-10-36(11-9-18)21(39)17-28/h5-7,18,23H,3-4,8-17H2,1-2H3
InChIKeyWMBZYCMKOIXJTA-UHFFFAOYSA-N
MW593.08 g/mol
LogP3.83
Rot. Bonds10

About 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone

1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone (PubChem CID 58168384) has the molecular formula C27H35ClF2N8O3 and a molecular weight of 593.08 g/mol. Its IUPAC name is 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone
PubChem CID58168384
Molecular FormulaC27H35ClF2N8O3
Molecular Weight593.08 g/mol
Exact Mass592.25
IUPAC Name1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone
SMILESCCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(C(=O)CCl)CC2)n1
InChIInChI=1S/C27H35ClF2N8O3/c1-3-4-14-41-20-7-5-6-19-22(20)31-24(23(29)30)38(19)27-33-25(32-26(34-27)37-12-15-40-16-13-37)35(2)18-8-10-36(11-9-18)21(39)17-28/h5-7,18,23H,3-4,8-17H2,1-2H3
InChIKeyWMBZYCMKOIXJTA-UHFFFAOYSA-N
XLogP3.83
TPSA101.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.08
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone?
The IUPAC name of 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone (CID 58168384) is 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone.
What is the SMILES notation for 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone?
The canonical SMILES for 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone is CCCCOc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N(C)C2CCN(C(=O)CCl)CC2)n1.
What is the InChIKey of 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone?
The InChIKey is WMBZYCMKOIXJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClF2N8O3/c1-3-4-14-41-20-7-5-6-19-22(20)31-24(23(29)30)38(19)27-33-25(32-26(34-27)37-12-15-40-16-13-37)35(2)18-8-10-36(11-9-18)21(39)17-28/h5-7,18,23H,3-4,8-17H2,1-2H3.
What are the key properties of 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone?
1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone has a molecular weight of 593.08 g/mol, XLogP of 3.83, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[4-butoxy-2-(difluoromethyl)benzimidazol-1-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]piperidin-1-yl]-2-chloroethanone is sourced from PubChem (CID 58168384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).