4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

C25H29ClF3N5O3 — CID 58577098

IUPAC4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H29ClF3N5O3/c26-18-3-6-21(7-4-18)32-14-12-31(13-15-32)10-1-2-24(35)33-11-9-20(17-33)30-19-5-8-23(34(36)37)22(16-19)25(27,28)29/h3-8,16,20,30H,1-2,9-15,17H2/t20-/m0/s1
InChIKeyYGDZZAKTWMLFTK-FQEVSTJZSA-N
MW539.99 g/mol
LogP4.88
Rot. Bonds8

About 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one

4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (PubChem CID 58577098) has the molecular formula C25H29ClF3N5O3 and a molecular weight of 539.99 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
PubChem CID58577098
Molecular FormulaC25H29ClF3N5O3
Molecular Weight539.99 g/mol
Exact Mass539.19
IUPAC Name4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1
InChIInChI=1S/C25H29ClF3N5O3/c26-18-3-6-21(7-4-18)32-14-12-31(13-15-32)10-1-2-24(35)33-11-9-20(17-33)30-19-5-8-23(34(36)37)22(16-19)25(27,28)29/h3-8,16,20,30H,1-2,9-15,17H2/t20-/m0/s1
InChIKeyYGDZZAKTWMLFTK-FQEVSTJZSA-N
XLogP4.88
TPSA81.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.99
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one (CID 58577098) is 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)N1CC[C@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
The InChIKey is YGDZZAKTWMLFTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29ClF3N5O3/c26-18-3-6-21(7-4-18)32-14-12-31(13-15-32)10-1-2-24(35)33-11-9-20(17-33)30-19-5-8-23(34(36)37)22(16-19)25(27,28)29/h3-8,16,20,30H,1-2,9-15,17H2/t20-/m0/s1.
What are the key properties of 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one?
4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one has a molecular weight of 539.99 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)piperazin-1-yl]-1-[(3S)-3-[4-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 58577098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).