4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

C33H34ClF4N5O3 — CID 87920571

IUPAC4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccc(F)c(F)c3F)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H34ClF4N5O3/c1-21-16-42(22(2)29(19-44)43(21)17-23-3-6-26(35)7-4-23)20-46-30-10-5-25(34)15-24(30)18-40-11-13-41(14-12-40)33(45)39-28-9-8-27(36)31(37)32(28)38/h3-10,15,21-22H,11-14,16-18,20H2,1-2H3,(H,39,45)/t21-,22+/m1/s1
InChIKeyFQPMMLFJMRUUPK-YADHBBJMSA-N
MW660.11 g/mol
LogP5.89
Rot. Bonds8

About 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide

4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (PubChem CID 87920571) has the molecular formula C33H34ClF4N5O3 and a molecular weight of 660.11 g/mol. Its IUPAC name is 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
PubChem CID87920571
Molecular FormulaC33H34ClF4N5O3
Molecular Weight660.11 g/mol
Exact Mass659.23
IUPAC Name4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccc(F)c(F)c3F)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C33H34ClF4N5O3/c1-21-16-42(22(2)29(19-44)43(21)17-23-3-6-26(35)7-4-23)20-46-30-10-5-25(34)15-24(30)18-40-11-13-41(14-12-40)33(45)39-28-9-8-27(36)31(37)32(28)38/h3-10,15,21-22H,11-14,16-18,20H2,1-2H3,(H,39,45)/t21-,22+/m1/s1
InChIKeyFQPMMLFJMRUUPK-YADHBBJMSA-N
XLogP5.89
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.11
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide (CID 87920571) is 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is C[C@@H]1CN(COc2ccc(Cl)cc2CN2CCN(C(=O)Nc3ccc(F)c(F)c3F)CC2)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1.
What is the InChIKey of 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
The InChIKey is FQPMMLFJMRUUPK-YADHBBJMSA-N. The full InChI is InChI=1S/C33H34ClF4N5O3/c1-21-16-42(22(2)29(19-44)43(21)17-23-3-6-26(35)7-4-23)20-46-30-10-5-25(34)15-24(30)18-40-11-13-41(14-12-40)33(45)39-28-9-8-27(36)31(37)32(28)38/h3-10,15,21-22H,11-14,16-18,20H2,1-2H3,(H,39,45)/t21-,22+/m1/s1.
What are the key properties of 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide?
4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide has a molecular weight of 660.11 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-chloro-2-[[(2S,5R)-4-[(4-fluorophenyl)methyl]-2,5-dimethyl-3-(oxomethylidene)piperazin-1-yl]methoxy]phenyl]methyl]-N-(2,3,4-trifluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 87920571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).