tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate

C30H39FN4O4 — CID 151053095

IUPACtert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(OC2CCOC2)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C30H39FN4O4/c1-19-13-24-27(25(14-19)38-23-7-12-37-18-23)32-28(35(24)17-22-15-20(2)26(31)21(3)16-22)33-8-10-34(11-9-33)29(36)39-30(4,5)6/h13-16,23H,7-12,17-18H2,1-6H3
InChIKeyMENVDLPRCFCUKK-UHFFFAOYSA-N
MW538.66 g/mol
LogP5.37
Rot. Bonds5

About tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate (PubChem CID 151053095) has the molecular formula C30H39FN4O4 and a molecular weight of 538.66 g/mol. Its IUPAC name is tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate
PubChem CID151053095
Molecular FormulaC30H39FN4O4
Molecular Weight538.66 g/mol
Exact Mass538.30
IUPAC Nametert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate
SMILESCc1cc(OC2CCOC2)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1
InChIInChI=1S/C30H39FN4O4/c1-19-13-24-27(25(14-19)38-23-7-12-37-18-23)32-28(35(24)17-22-15-20(2)26(31)21(3)16-22)33-8-10-34(11-9-33)29(36)39-30(4,5)6/h13-16,23H,7-12,17-18H2,1-6H3
InChIKeyMENVDLPRCFCUKK-UHFFFAOYSA-N
XLogP5.37
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate (CID 151053095) is tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate is Cc1cc(OC2CCOC2)c2nc(N3CCN(C(=O)OC(C)(C)C)CC3)n(Cc3cc(C)c(F)c(C)c3)c2c1.
What is the InChIKey of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is MENVDLPRCFCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN4O4/c1-19-13-24-27(25(14-19)38-23-7-12-37-18-23)32-28(35(24)17-22-15-20(2)26(31)21(3)16-22)33-8-10-34(11-9-33)29(36)39-30(4,5)6/h13-16,23H,7-12,17-18H2,1-6H3.
What are the key properties of tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 538.66 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[(4-fluoro-3,5-dimethylphenyl)methyl]-6-methyl-4-(oxolan-3-yloxy)benzimidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 151053095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).