ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

C27H27F3N8O3 — CID 11157349

IUPACethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(C(=O)CC(F)(F)F)CC4)nc3)cc2[nH]1
InChIInChI=1S/C27H27F3N8O3/c1-2-41-26(40)36-25-34-21-13-18(12-20(23(21)35-25)24-31-6-3-7-32-24)17-4-5-19(33-15-17)16-37-8-10-38(11-9-37)22(39)14-27(28,29)30/h3-7,12-13,15H,2,8-11,14,16H2,1H3,(H2,34,35,36,40)
InChIKeyREICRVNAUIJOEG-UHFFFAOYSA-N
MW568.56 g/mol
LogP4.25
Rot. Bonds7

About ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate

ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (PubChem CID 11157349) has the molecular formula C27H27F3N8O3 and a molecular weight of 568.56 g/mol. Its IUPAC name is ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
PubChem CID11157349
Molecular FormulaC27H27F3N8O3
Molecular Weight568.56 g/mol
Exact Mass568.22
IUPAC Nameethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(C(=O)CC(F)(F)F)CC4)nc3)cc2[nH]1
InChIInChI=1S/C27H27F3N8O3/c1-2-41-26(40)36-25-34-21-13-18(12-20(23(21)35-25)24-31-6-3-7-32-24)17-4-5-19(33-15-17)16-37-8-10-38(11-9-37)22(39)14-27(28,29)30/h3-7,12-13,15H,2,8-11,14,16H2,1H3,(H2,34,35,36,40)
InChIKeyREICRVNAUIJOEG-UHFFFAOYSA-N
XLogP4.25
TPSA129.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.56
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate (CID 11157349) is ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-c3ccc(CN4CCN(C(=O)CC(F)(F)F)CC4)nc3)cc2[nH]1.
What is the InChIKey of ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
The InChIKey is REICRVNAUIJOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O3/c1-2-41-26(40)36-25-34-21-13-18(12-20(23(21)35-25)24-31-6-3-7-32-24)17-4-5-19(33-15-17)16-37-8-10-38(11-9-37)22(39)14-27(28,29)30/h3-7,12-13,15H,2,8-11,14,16H2,1H3,(H2,34,35,36,40).
What are the key properties of ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate has a molecular weight of 568.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 11157349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).