tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate

C28H35ClFN3O3 — CID 87920421

IUPACtert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate
SMILESC[C@@H]1CN(CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C28H35ClFN3O3/c1-19-15-32(20(2)26(18-34)33(19)16-21-6-12-25(30)13-7-21)17-23(22-8-10-24(29)11-9-22)14-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-17H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1
InChIKeyCCWOVHFLNKFZIP-ZCQKWSGTSA-N
MW516.06 g/mol
LogP5.40
Rot. Bonds7

About tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate

tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate (PubChem CID 87920421) has the molecular formula C28H35ClFN3O3 and a molecular weight of 516.06 g/mol. Its IUPAC name is tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate
PubChem CID87920421
Molecular FormulaC28H35ClFN3O3
Molecular Weight516.06 g/mol
Exact Mass515.24
IUPAC Nametert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate
SMILESC[C@@H]1CN(CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C28H35ClFN3O3/c1-19-15-32(20(2)26(18-34)33(19)16-21-6-12-25(30)13-7-21)17-23(22-8-10-24(29)11-9-22)14-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-17H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1
InChIKeyCCWOVHFLNKFZIP-ZCQKWSGTSA-N
XLogP5.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
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N-[(1S)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
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N-[(1S)-1-(4-chlorophenyl)ethyl]-3-(4-phenylpiperidin-1-yl)propanamide
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N-[(1R)-1-(4-chlorophenyl)-2-methylpropyl]-3-(4-phenylpiperidin-1-yl)propanamide
CID 57401144
4-(2-Ethylbutylamino)-1-(4-((4-chlorophenyl)(phenyl)methyl)piperazin-1-yl)butan-1-one
CID 25221261
N~1~-{[(3S,4R)-1-(4-Chloro-2-fluorobenzyl)-3-(dimethylamino)hexahydro-4-pyridinyl]methyl}acetamide
CID 91920899
Tert-butyl 3-(2-chloro-4-fluorophenyl)piperazine-1-carboxylate
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tert-butyl (3R)-3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 124249080
Tert-butyl 3-(4-chlorophenyl)-3-(trifluoromethyl)piperazine-1-carboxylate
CID 131874718
Tert-butyl 4-[(4-chlorophenyl)(phenyl)methyl]piperazine-1-carboxylate
CID 10110730
tert-butyl N-[(1R,2S)-2-amino-1,2-bis(4-chlorophenyl)ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate (CID 87920421) is tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate is C[C@@H]1CN(CC(CNC(=O)OC(C)(C)C)c2ccc(Cl)cc2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate?
The InChIKey is CCWOVHFLNKFZIP-ZCQKWSGTSA-N. The full InChI is InChI=1S/C28H35ClFN3O3/c1-19-15-32(20(2)26(18-34)33(19)16-21-6-12-25(30)13-7-21)17-23(22-8-10-24(29)11-9-22)14-31-27(35)36-28(3,4)5/h6-13,19-20,23H,14-17H2,1-5H3,(H,31,35)/t19-,20+,23?/m1/s1.
What are the key properties of tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate?
tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate has a molecular weight of 516.06 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-chlorophenyl)-3-[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]propyl]carbamate is sourced from PubChem (CID 87920421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).