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

C34H38ClFN4O4 — CID 53465608

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C34H38ClFN4O4/c1-34(2,3)44-33(43)37-29(32(42)40-21-25-11-14-28(36)19-26(25)22-40)20-30(41)38-15-17-39(18-16-38)31(23-7-5-4-6-8-23)24-9-12-27(35)13-10-24/h4-14,19,29,31H,15-18,20-22H2,1-3H3,(H,37,43)/t29-,31?/m0/s1
InChIKeySPQZTGRUVHDOLE-QHSFNAQHSA-N
MW621.15 g/mol
LogP5.54
Rot. Bonds7

About 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

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 (PubChem CID 53465608) has the molecular formula C34H38ClFN4O4 and a molecular weight of 621.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID53465608
Molecular FormulaC34H38ClFN4O4
Molecular Weight621.15 g/mol
Exact Mass620.26
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1
InChIInChI=1S/C34H38ClFN4O4/c1-34(2,3)44-33(43)37-29(32(42)40-21-25-11-14-28(36)19-26(25)22-40)20-30(41)38-15-17-39(18-16-38)31(23-7-5-4-6-8-23)24-9-12-27(35)13-10-24/h4-14,19,29,31H,15-18,20-22H2,1-3H3,(H,37,43)/t29-,31?/m0/s1
InChIKeySPQZTGRUVHDOLE-QHSFNAQHSA-N
XLogP5.54
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.15
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(2S)-4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)-1,4-dioxobutan-2-yl]carbamate
CID 53465684
2-[[5-(4-benzhydrylpiperazin-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]amino]-5-chlorobenzoic acid
CID 25174278
tert-butyl N-[(2R)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 52563079
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
1-[4-[(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-3-methylbutan-1-one
CID 46099721
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120705343
5-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 6736409
1-(4-benzhydrylpiperazin-1-yl)-2-(4-chloroanilino)ethanone
CID 23649221
N-[(2S)-1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 31605177
methyl 5-[(3S)-4-(4-benzhydrylpiperazin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-1,3-oxazole-4-carboxylate
CID 67641638
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
1-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-2,2-dimethylbutan-1-one
CID 46100767

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1)C(=O)N1Cc2ccc(F)cc2C1.
What is the InChIKey of 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?
The InChIKey is SPQZTGRUVHDOLE-QHSFNAQHSA-N. The full InChI is InChI=1S/C34H38ClFN4O4/c1-34(2,3)44-33(43)37-29(32(42)40-21-25-11-14-28(36)19-26(25)22-40)20-30(41)38-15-17-39(18-16-38)31(23-7-5-4-6-8-23)24-9-12-27(35)13-10-24/h4-14,19,29,31H,15-18,20-22H2,1-3H3,(H,37,43)/t29-,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 621.15 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53465608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).