[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate

C21H34FN3O2 — CID 89479251

IUPAC[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C21H34FN3O2/c1-15(27-19(26)23-20(2,3)4)16-8-9-17(18(22)12-16)13-25-11-10-24(7)21(5,6)14-25/h8-9,12,15H,10-11,13-14H2,1-7H3,(H,23,26)/t15-/m0/s1
InChIKeyGRKMQODQAMTCNS-HNNXBMFYSA-N
MW379.52 g/mol
LogP3.94
Rot. Bonds4

About [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate

[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate (PubChem CID 89479251) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
PubChem CID89479251
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC Name[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate
SMILESC[C@H](OC(=O)NC(C)(C)C)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1
InChIInChI=1S/C21H34FN3O2/c1-15(27-19(26)23-20(2,3)4)16-8-9-17(18(22)12-16)13-25-11-10-24(7)21(5,6)14-25/h8-9,12,15H,10-11,13-14H2,1-7H3,(H,23,26)/t15-/m0/s1
InChIKeyGRKMQODQAMTCNS-HNNXBMFYSA-N
XLogP3.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate with MolForge

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Related Compounds

N-[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]pyrimidin-2-amine
CID 141362563
3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 63609889
5-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 63620210
3-methyl-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]benzoic acid
CID 114485540
3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 129287708
4-fluoro-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 55216753
1-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 123976437
3-[(3,3,4-trimethylpiperazin-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639065
1-ethyl-4-[(2-fluoro-4-propan-2-ylphenyl)methyl]piperazine
CID 145147205
5-methoxy-2-[(3,3,4-trimethylpiperazin-1-yl)methyl]aniline
CID 115414146
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63634971
2-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117421534

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The IUPAC name of [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate (CID 89479251) is [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate.
What is the SMILES notation for [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The canonical SMILES for [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate is C[C@H](OC(=O)NC(C)(C)C)c1ccc(CN2CCN(C)C(C)(C)C2)c(F)c1.
What is the InChIKey of [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
The InChIKey is GRKMQODQAMTCNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-15(27-19(26)23-20(2,3)4)16-8-9-17(18(22)12-16)13-25-11-10-24(7)21(5,6)14-25/h8-9,12,15H,10-11,13-14H2,1-7H3,(H,23,26)/t15-/m0/s1.
What are the key properties of [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate?
[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate has a molecular weight of 379.52 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl] N-tert-butylcarbamate is sourced from PubChem (CID 89479251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).