tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate

C25H29F2N5O3 — CID 59568168

IUPACtert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)CC1
InChIInChI=1S/C25H29F2N5O3/c1-25(2,3)35-24(34)28-16-21(33)31-13-11-30(12-14-31)18-8-6-7-17(15-18)22-29-19-9-4-5-10-20(19)32(22)23(26)27/h4-10,15,23H,11-14,16H2,1-3H3,(H,28,34)
InChIKeyOTUFZGGVOOEEET-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.27
Rot. Bonds5

About tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate (PubChem CID 59568168) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
PubChem CID59568168
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Nametert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)CC1
InChIInChI=1S/C25H29F2N5O3/c1-25(2,3)35-24(34)28-16-21(33)31-13-11-30(12-14-31)18-8-6-7-17(15-18)22-29-19-9-4-5-10-20(19)32(22)23(26)27/h4-10,15,23H,11-14,16H2,1-3H3,(H,28,34)
InChIKeyOTUFZGGVOOEEET-UHFFFAOYSA-N
XLogP4.27
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-(dimethylamino)ethanone
CID 59568051
1-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-methylpropan-1-one
CID 68671268
2-methoxy-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]ethanone
CID 59568242
tert-butyl N-[2-[4-[3-(diaminomethylideneamino)phenyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 163582357
1-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]-N,N-dimethylpyrrolidin-3-amine;formic acid
CID 161256916
tert-butyl N-[2-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 108532861
2-methyl-1-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazin-1-yl]propan-1-one
CID 59568379
tert-butyl N-[2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543146
tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263
tert-butyl (2S,4R)-4-hydroxy-2-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 59568160
tert-butyl N-[2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 108916060
2-(2-methylbenzimidazol-1-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 51287699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate (CID 59568168) is tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CCN(c2cccc(-c3nc4ccccc4n3C(F)F)c2)CC1.
What is the InChIKey of tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is OTUFZGGVOOEEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-25(2,3)35-24(34)28-16-21(33)31-13-11-30(12-14-31)18-8-6-7-17(15-18)22-29-19-9-4-5-10-20(19)32(22)23(26)27/h4-10,15,23H,11-14,16H2,1-3H3,(H,28,34).
What are the key properties of tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 485.54 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[1-(difluoromethyl)benzimidazol-2-yl]phenyl]piperazin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59568168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).