tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H35F2N3O3 — CID 12017815

IUPACtert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H35F2N3O3/c1-31(2,3)39-30(38)34-27(21-22-7-5-4-6-8-22)29(37)36-19-17-35(18-20-36)28(23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h4-16,27-28H,17-21H2,1-3H3,(H,34,38)/t27-/m0/s1
InChIKeyYXIJYAQZAHKAPZ-MHZLTWQESA-N
MW535.64 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 12017815) has the molecular formula C31H35F2N3O3 and a molecular weight of 535.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID12017815
Molecular FormulaC31H35F2N3O3
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Nametert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H35F2N3O3/c1-31(2,3)39-30(38)34-27(21-22-7-5-4-6-8-22)29(37)36-19-17-35(18-20-36)28(23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h4-16,27-28H,17-21H2,1-3H3,(H,34,38)/t27-/m0/s1
InChIKeyYXIJYAQZAHKAPZ-MHZLTWQESA-N
XLogP5.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.64
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
CID 127030984
(2R,6S,9S)-N-(diphenylmethyl)-9-[(2S)-2-(methylamino)propanamido]-8-oxo-7-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),11,13-triene-6-carboxamide
CID 25138058
3,5-difluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155512199
2,6-difluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155515575
2,4-difluoro-N-[(2S)-1-oxo-1-[[(E,3S)-6-oxo-1-phenylhept-4-en-3-yl]amino]-3-phenylpropan-2-yl]benzamide
CID 155561105
A59U94Jde5
CID 157010706
(R)-3-Amino-1-((R)-2,4-dibenzyl-piperazin-1-yl)-4-(2-fluoro-phenyl)-butan-1-one
CID 10233525
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(4-fluorophenyl)-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10346048
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-phenyl-2-(2-(piperidin-1-yl)ethylamino)acetamide
CID 10458152
N-(2-(bis(3-fluorophenyl)methylamino)-2-oxoethyl)-4-fluorobenzamide
CID 24743795
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(4-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
CID 127030990
tert-butyl N-[(2S)-1-(2,2-diphenylethylamino)-1-oxo-6-[[(3S)-2-(3-phenylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexan-2-yl]carbamate
CID 127032455

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 12017815) is tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YXIJYAQZAHKAPZ-MHZLTWQESA-N. The full InChI is InChI=1S/C31H35F2N3O3/c1-31(2,3)39-30(38)34-27(21-22-7-5-4-6-8-22)29(37)36-19-17-35(18-20-36)28(23-9-13-25(32)14-10-23)24-11-15-26(33)16-12-24/h4-16,27-28H,17-21H2,1-3H3,(H,34,38)/t27-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 535.64 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 12017815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).