butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate

C31H42F2N6O3 — CID 118891712

IUPACbutyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CCCc2cc(-n3c(C(F)F)nc4ccc(C)cc43)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C31H42F2N6O3/c1-3-4-16-42-31(40)35-23-11-9-22(10-12-23)6-5-7-24-20-27(37-30(34-24)38-14-17-41-18-15-38)39-26-19-21(2)8-13-25(26)36-29(39)28(32)33/h8,13,19-20,22-23,28H,3-7,9-12,14-18H2,1-2H3,(H,35,40)
InChIKeyNKISDXNBAQXLTQ-UHFFFAOYSA-N
MW584.71 g/mol
LogP6.31
Rot. Bonds11

About butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate

butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate (PubChem CID 118891712) has the molecular formula C31H42F2N6O3 and a molecular weight of 584.71 g/mol. Its IUPAC name is butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate
PubChem CID118891712
Molecular FormulaC31H42F2N6O3
Molecular Weight584.71 g/mol
Exact Mass584.33
IUPAC Namebutyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CCC(CCCc2cc(-n3c(C(F)F)nc4ccc(C)cc43)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C31H42F2N6O3/c1-3-4-16-42-31(40)35-23-11-9-22(10-12-23)6-5-7-24-20-27(37-30(34-24)38-14-17-41-18-15-38)39-26-19-21(2)8-13-25(26)36-29(39)28(32)33/h8,13,19-20,22-23,28H,3-7,9-12,14-18H2,1-2H3,(H,35,40)
InChIKeyNKISDXNBAQXLTQ-UHFFFAOYSA-N
XLogP6.31
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.71
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?
The IUPAC name of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate (CID 118891712) is butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate.
What is the SMILES notation for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?
The canonical SMILES for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate is CCCCOC(=O)NC1CCC(CCCc2cc(-n3c(C(F)F)nc4ccc(C)cc43)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?
The InChIKey is NKISDXNBAQXLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N6O3/c1-3-4-16-42-31(40)35-23-11-9-22(10-12-23)6-5-7-24-20-27(37-30(34-24)38-14-17-41-18-15-38)39-26-19-21(2)8-13-25(26)36-29(39)28(32)33/h8,13,19-20,22-23,28H,3-7,9-12,14-18H2,1-2H3,(H,35,40).
What are the key properties of butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate?
butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate has a molecular weight of 584.71 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-[3-[6-[2-(difluoromethyl)-6-methylbenzimidazol-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]propyl]cyclohexyl]carbamate is sourced from PubChem (CID 118891712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).