[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone

C28H30FN5O4S — CID 23824972

IUPAC[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C28H30FN5O4S/c29-22-7-5-21(6-8-22)27(35)33-18-24(16-26(33)28(36)31-13-11-30-12-14-31)32(19-25-2-1-15-39-25)17-20-3-9-23(10-4-20)34(37)38/h1-10,15,24,26,30H,11-14,16-19H2
InChIKeyGZKBSSGZYSHJLP-UHFFFAOYSA-N
MW551.64 g/mol
LogP3.51
Rot. Bonds8

About [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone

[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 23824972) has the molecular formula C28H30FN5O4S and a molecular weight of 551.64 g/mol. Its IUPAC name is [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID23824972
Molecular FormulaC28H30FN5O4S
Molecular Weight551.64 g/mol
Exact Mass551.20
IUPAC Name[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1)N1CCNCC1
InChIInChI=1S/C28H30FN5O4S/c29-22-7-5-21(6-8-22)27(35)33-18-24(16-26(33)28(36)31-13-11-30-12-14-31)32(19-25-2-1-15-39-25)17-20-3-9-23(10-4-20)34(37)38/h1-10,15,24,26,30H,11-14,16-19H2
InChIKeyGZKBSSGZYSHJLP-UHFFFAOYSA-N
XLogP3.51
TPSA99.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.64
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 23824972) is [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C(C1CC(N(Cc2ccc([N+](=O)[O-])cc2)Cc2cccs2)CN1C(=O)c1ccc(F)cc1)N1CCNCC1.
What is the InChIKey of [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is GZKBSSGZYSHJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O4S/c29-22-7-5-21(6-8-22)27(35)33-18-24(16-26(33)28(36)31-13-11-30-12-14-31)32(19-25-2-1-15-39-25)17-20-3-9-23(10-4-20)34(37)38/h1-10,15,24,26,30H,11-14,16-19H2.
What are the key properties of [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 551.64 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorobenzoyl)-4-[(4-nitrophenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 23824972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).