7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid

C25H31F2N3O3 — CID 175151385

IUPAC7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31F2N3O3/c26-21-10-6-19(7-11-21)24(20-8-12-22(27)13-9-20)29-15-17-30(18-16-29)25(33)28-14-4-2-1-3-5-23(31)32/h6-13,24H,1-5,14-18H2,(H,28,33)(H,31,32)
InChIKeyMAUNLCFTRVCQGE-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.42
Rot. Bonds10

About 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid

7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid (PubChem CID 175151385) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
PubChem CID175151385
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C25H31F2N3O3/c26-21-10-6-19(7-11-21)24(20-8-12-22(27)13-9-20)29-15-17-30(18-16-29)25(33)28-14-4-2-1-3-5-23(31)32/h6-13,24H,1-5,14-18H2,(H,28,33)(H,31,32)
InChIKeyMAUNLCFTRVCQGE-UHFFFAOYSA-N
XLogP4.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
6-[(4-butan-2-ylpiperazine-1-carbonyl)amino]hexanoic acid
CID 62775914
N-[(4-chlorophenyl)methyl]-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92768403
4-benzhydryl-N-[3-(2-chlorophenoxy)propyl]piperazine-1-carboxamide
CID 108883363
7-[3-(4-fluorophenyl)butanoylamino]heptanoic acid
CID 119227583
7-(thiomorpholine-4-carbonylamino)heptanoic acid
CID 61200253
3-[[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]amino]propanoic acid
CID 122017797
4-[bis(4-fluorophenyl)methyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 4988040
tert-butyl N-[3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 29218414
N-[6-(aziridine-1-carbonylamino)hexyl]aziridine-1-carboxamide
CID 16758
7-(1,3-dihydroisoindole-2-carbonylamino)heptanoic acid
CID 62230506
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid (CID 175151385) is 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
The InChIKey is MAUNLCFTRVCQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c26-21-10-6-19(7-11-21)24(20-8-12-22(27)13-9-20)29-15-17-30(18-16-29)25(33)28-14-4-2-1-3-5-23(31)32/h6-13,24H,1-5,14-18H2,(H,28,33)(H,31,32).
What are the key properties of 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid?
7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid has a molecular weight of 459.54 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 175151385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).