tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine

C22H37FN4O4S — CID 174628087

IUPACtert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine
SMILESCC(C)(C)OC=O.CS(=O)(=O)N1CCN(Cc2ccc(NC3CCNCC3)c(F)c2)CC1
InChIInChI=1S/C17H27FN4O2S.C5H10O2/c1-25(23,24)22-10-8-21(9-11-22)13-14-2-3-17(16(18)12-14)20-15-4-6-19-7-5-15;1-5(2,3)7-4-6/h2-3,12,15,19-20H,4-11,13H2,1H3;4H,1-3H3
InChIKeyLEOAOZPXGUOHJB-UHFFFAOYSA-N
MW472.63 g/mol
LogP2.02
Rot. Bonds6

About tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine

tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine (PubChem CID 174628087) has the molecular formula C22H37FN4O4S and a molecular weight of 472.63 g/mol. Its IUPAC name is tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine
PubChem CID174628087
Molecular FormulaC22H37FN4O4S
Molecular Weight472.63 g/mol
Exact Mass472.25
IUPAC Nametert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine
SMILESCC(C)(C)OC=O.CS(=O)(=O)N1CCN(Cc2ccc(NC3CCNCC3)c(F)c2)CC1
InChIInChI=1S/C17H27FN4O2S.C5H10O2/c1-25(23,24)22-10-8-21(9-11-22)13-14-2-3-17(16(18)12-14)20-15-4-6-19-7-5-15;1-5(2,3)7-4-6/h2-3,12,15,19-20H,4-11,13H2,1H3;4H,1-3H3
InChIKeyLEOAOZPXGUOHJB-UHFFFAOYSA-N
XLogP2.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.63
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
tert-butyl formate;N-(4-fluorophenyl)piperidin-4-amine;molecular hydrogen
CID 142818280
tert-butyl (3aR,6aS)-5-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalene-2-carboxylate
CID 56958975
tert-butyl formate;4-[(4-piperidin-4-ylphenyl)methyl]morpholine
CID 175264705
4-[(4-bromo-3-fluorophenyl)methyl]piperidine;tert-butyl formate
CID 174621777
1-[(3-fluoro-4-methoxyphenyl)methyl]-N-[2-(trifluoromethylsulfonyl)phenyl]piperidin-4-amine
CID 55829837
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 55958260
1-[(4-cyclopentyloxyphenyl)methyl]-4-methylsulfonyl-1,4-diazepane
CID 91773142
tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
CID 174941750
1-[(3,4-dichlorophenyl)methyl]-4-methylsulfonylpiperazine
CID 4767728
N-(4-bromo-2-fluorophenyl)piperidin-4-amine
CID 61016241
tert-butyl formate;methyl 2-methyl-3-(piperidin-4-ylamino)-5-(trifluoromethyl)benzoate
CID 174775725

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine?
The IUPAC name of tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine (CID 174628087) is tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine.
What is the SMILES notation for tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine?
The canonical SMILES for tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine is CC(C)(C)OC=O.CS(=O)(=O)N1CCN(Cc2ccc(NC3CCNCC3)c(F)c2)CC1.
What is the InChIKey of tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine?
The InChIKey is LEOAOZPXGUOHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2S.C5H10O2/c1-25(23,24)22-10-8-21(9-11-22)13-14-2-3-17(16(18)12-14)20-15-4-6-19-7-5-15;1-5(2,3)7-4-6/h2-3,12,15,19-20H,4-11,13H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine?
tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine has a molecular weight of 472.63 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;N-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]piperidin-4-amine is sourced from PubChem (CID 174628087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).