2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid

C31H32F2N4O5 — CID 23381071

IUPAC2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid
SMILESNC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C31H32F2N4O5/c32-25-9-5-23(6-10-25)29(24-7-11-26(33)12-8-24)36-17-15-35(16-18-36)19-20-42-28-13-4-22(21-27(28)30(38)39)3-1-2-14-37(41)31(34)40/h4-13,21,29,41H,2,14-20H2,(H2,34,40)(H,38,39)
InChIKeyPLTCDIXXQOZZOE-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.96
Rot. Bonds10

About 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid

2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid (PubChem CID 23381071) has the molecular formula C31H32F2N4O5 and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid
PubChem CID23381071
Molecular FormulaC31H32F2N4O5
Molecular Weight578.62 g/mol
Exact Mass578.23
IUPAC Name2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid
SMILESNC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(=O)O)c1
InChIInChI=1S/C31H32F2N4O5/c32-25-9-5-23(6-10-25)29(24-7-11-26(33)12-8-24)36-17-15-35(16-18-36)19-20-42-28-13-4-22(21-27(28)30(38)39)3-1-2-14-37(41)31(34)40/h4-13,21,29,41H,2,14-20H2,(H2,34,40)(H,38,39)
InChIKeyPLTCDIXXQOZZOE-UHFFFAOYSA-N
XLogP3.96
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methane;methyl 5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoate
CID 159310484
1-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-3-hydroxyphenyl]but-3-ynyl]-1-hydroxyurea;formaldehyde;methane
CID 158606131
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]prop-2-enoic acid
CID 59910429
N-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]acetamide;methane
CID 159325351
(E)-3-[5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 23381077
5-[4-[carbamoyl(hydroxy)amino]butyl]-2-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]benzoic acid
CID 59910420
ethyl N-[4-[4-[2-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]phenyl]but-3-ynyl]-N-hydroxycarbamate
CID 59910436
1-[4-[(2S,5S)-5-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]oxolan-2-yl]but-3-ynyl]-1-hydroxyurea;methane
CID 160941101
amino-[4-[4-[[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]-phenylmethyl]phenyl]but-3-ynyl]carbamic acid
CID 91596750
1-[3-[4-[3-[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propyl]phenoxy]propyl]-1-hydroxyurea;methane
CID 161324039
1-[4-[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]propoxy]phenyl]butyl]-1-hydroxyurea
CID 23381045
1-[[4-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]prop-1-ynyl]phenyl]methyl]-1-hydroxyurea
CID 23381032

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid?
The IUPAC name of 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid (CID 23381071) is 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid.
What is the SMILES notation for 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid?
The canonical SMILES for 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid is NC(=O)N(O)CCC#Cc1ccc(OCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid?
The InChIKey is PLTCDIXXQOZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F2N4O5/c32-25-9-5-23(6-10-25)29(24-7-11-26(33)12-8-24)36-17-15-35(16-18-36)19-20-42-28-13-4-22(21-27(28)30(38)39)3-1-2-14-37(41)31(34)40/h4-13,21,29,41H,2,14-20H2,(H2,34,40)(H,38,39).
What are the key properties of 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid?
2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid has a molecular weight of 578.62 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-5-[4-[carbamoyl(hydroxy)amino]but-1-ynyl]benzoic acid is sourced from PubChem (CID 23381071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).