tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

C25H31F2N3O3 — CID 52563079

IUPACtert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-17(28-24(32)33-25(2,3)4)23(31)30-15-13-29(14-16-30)22(18-5-9-20(26)10-6-18)19-7-11-21(27)12-8-19/h5-12,17,22H,13-16H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyWMYGMSGZPGNSRA-QGZVFWFLSA-N
MW459.54 g/mol
LogP4.11
Rot. Bonds5

About tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 52563079) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID52563079
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Nametert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-17(28-24(32)33-25(2,3)4)23(31)30-15-13-29(14-16-30)22(18-5-9-20(26)10-6-18)19-7-11-21(27)12-8-19/h5-12,17,22H,13-16H2,1-4H3,(H,28,32)/t17-/m1/s1
InChIKeyWMYGMSGZPGNSRA-QGZVFWFLSA-N
XLogP4.11
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31605177
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(3S)-5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-methylpentyl]carbamate
CID 70075163
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one
CID 119830290
tert-butyl N-[1-(azepan-1-yl)-1-oxopropan-2-yl]carbamate
CID 24689322
tert-butyl N-[(2S)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 53465608
tert-butyl N-[1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 55560389
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
(3R)-3-(4-fluorophenyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 125458102
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 46614351

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 52563079) is tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is WMYGMSGZPGNSRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-17(28-24(32)33-25(2,3)4)23(31)30-15-13-29(14-16-30)22(18-5-9-20(26)10-6-18)19-7-11-21(27)12-8-19/h5-12,17,22H,13-16H2,1-4H3,(H,28,32)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 459.54 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 52563079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).