N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide

C27H25ClF5N3O2 — CID 4593744

IUPACN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H25ClF5N3O2/c1-15(2)16-3-6-18(7-4-16)38-14-21(37)34-17-5-8-20(19(28)13-17)35-9-11-36(12-10-35)27-25(32)23(30)22(29)24(31)26(27)33/h3-8,13,15H,9-12,14H2,1-2H3,(H,34,37)
InChIKeyXXOIVAVDOPDYDR-UHFFFAOYSA-N
MW553.96 g/mol
LogP6.50
Rot. Bonds7

About N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide

N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 4593744) has the molecular formula C27H25ClF5N3O2 and a molecular weight of 553.96 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
PubChem CID4593744
Molecular FormulaC27H25ClF5N3O2
Molecular Weight553.96 g/mol
Exact Mass553.16
IUPAC NameN-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide
SMILESCC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)cc1
InChIInChI=1S/C27H25ClF5N3O2/c1-15(2)16-3-6-18(7-4-16)38-14-21(37)34-17-5-8-20(19(28)13-17)35-9-11-36(12-10-35)27-25(32)23(30)22(29)24(31)26(27)33/h3-8,13,15H,9-12,14H2,1-2H3,(H,34,37)
InChIKeyXXOIVAVDOPDYDR-UHFFFAOYSA-N
XLogP6.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.96
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 3343522
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-nitrophenoxy)acetamide
CID 3343520
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(3-methylphenoxy)acetamide
CID 4593742
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-pyrrolidin-1-ylphenyl)acetamide
CID 19629925
2-(4-butan-2-ylphenoxy)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 19631195
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2-phenoxyacetamide
CID 2995302
N-(3-amino-4-morpholin-4-ylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 28688998
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 3344499
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-3-(2-methylpropoxy)benzamide
CID 3340593
N-(3-chloro-4-morpholin-4-ylphenyl)-2-(4-methylphenoxy)acetamide
CID 1114490
N-[[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]carbamothioyl]-3-methylbutanamide
CID 3794822
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5003074

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The IUPAC name of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 4593744) is N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide.
What is the SMILES notation for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The canonical SMILES for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)Nc2ccc(N3CCN(c4c(F)c(F)c(F)c(F)c4F)CC3)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
The InChIKey is XXOIVAVDOPDYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF5N3O2/c1-15(2)16-3-6-18(7-4-16)38-14-21(37)34-17-5-8-20(19(28)13-17)35-9-11-36(12-10-35)27-25(32)23(30)22(29)24(31)26(27)33/h3-8,13,15H,9-12,14H2,1-2H3,(H,34,37).
What are the key properties of N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide?
N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 553.96 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 4593744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).