2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

C69H80ClF6N9O11 — CID 123516475

IUPAC2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCC(=O)COC(=O)CCCN1CCN(c2ccc(-c3cccc(Cl)c3)cn2)CC1.CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1.CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H28F3N3O4.C23H26F3N3O4.C22H26ClN3O3/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27;1-17(30)16-32-22(31)6-3-11-28-12-14-29(15-13-28)21-5-2-4-20(27-21)18-7-9-19(10-8-18)33-23(24,25)26;1-17(27)16-29-22(28)6-3-9-25-10-12-26(13-11-25)21-8-7-19(15-24-21)18-4-2-5-20(23)14-18/h3,5-6,8-11H,2,4,7,12-17H2,1H3;2,4-5,7-10H,3,6,11-16H2,1H3;2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3
InChIKeyNVPHXVHHKUOXMA-UHFFFAOYSA-N
MW1360.89 g/mol
LogP11.19
Rot. Bonds27

About 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate

2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (PubChem CID 123516475) has the molecular formula C69H80ClF6N9O11 and a molecular weight of 1360.89 g/mol. Its IUPAC name is 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Name2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
PubChem CID123516475
Molecular FormulaC69H80ClF6N9O11
Molecular Weight1360.89 g/mol
Exact Mass1359.56
IUPAC Name2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
SMILESCC(=O)COC(=O)CCCN1CCN(c2ccc(-c3cccc(Cl)c3)cn2)CC1.CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1.CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1
InChIInChI=1S/C24H28F3N3O4.C23H26F3N3O4.C22H26ClN3O3/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27;1-17(30)16-32-22(31)6-3-11-28-12-14-29(15-13-28)21-5-2-4-20(27-21)18-7-9-19(10-8-18)33-23(24,25)26;1-17(27)16-29-22(28)6-3-9-25-10-12-26(13-11-25)21-8-7-19(15-24-21)18-4-2-5-20(23)14-18/h3,5-6,8-11H,2,4,7,12-17H2,1H3;2,4-5,7-10H,3,6,11-16H2,1H3;2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3
InChIKeyNVPHXVHHKUOXMA-UHFFFAOYSA-N
XLogP11.19
TPSA206.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001360.89
LogP ≤ 511.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-(6-Chloro-3-pyridinyl)butanoic acid;2-[6-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-3-pyridinyl]acetic acid
CID 87545868
Ethyl 1-[4-[3-(2-chloro-4-methoxyphenyl)-2-[1-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]piperidine-4-carbonyl]oxy-1,1,1-trifluorobutan-2-yl]-2-pyridinyl]piperidine-4-carboxylate
CID 91211997
2-Oxobutyl 4-[4-[5-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(4-methylphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
CID 123189767
2-Oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
CID 123522338
2-Oxobutyl 4-[4-[6-(3-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxobutyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxobutyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-(4-methoxyphenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[3-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
CID 158856140
2-Oxobutyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxobutyl 4-[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(4-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate
CID 160532867
2-chloro-5-(trifluoromethyl)pyridine;deuterio(fluoro)methane;methanol;2-[2-[(2R,3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-yl]ethyl]-5-(trifluoromethyl)pyridine;[(2S,3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-yl]methanamine;N-[[(2S,3R)-3-methylpiperidin-2-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 167706262
1-[4-Chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylic acid;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate
CID 158413660
2,4-Dichloro-6-[4-(4-fluorophenoxy)phenyl]pyridine;methyl 1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]piperidine-4-carboxylate;methyl piperidine-4-carboxylate
CID 159163194

Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The IUPAC name of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate (CID 123516475) is 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate.
What is the SMILES notation for 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The canonical SMILES for 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is CC(=O)COC(=O)CCCN1CCN(c2ccc(-c3cccc(Cl)c3)cn2)CC1.CC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1.CCC(=O)COC(=O)CCCN1CCN(c2cccc(-c3ccc(OC(F)(F)F)cc3)n2)CC1.
What is the InChIKey of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
The InChIKey is NVPHXVHHKUOXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4.C23H26F3N3O4.C22H26ClN3O3/c1-2-19(31)17-33-23(32)7-4-12-29-13-15-30(16-14-29)22-6-3-5-21(28-22)18-8-10-20(11-9-18)34-24(25,26)27;1-17(30)16-32-22(31)6-3-11-28-12-14-29(15-13-28)21-5-2-4-20(27-21)18-7-9-19(10-8-18)33-23(24,25)26;1-17(27)16-29-22(28)6-3-9-25-10-12-26(13-11-25)21-8-7-19(15-24-21)18-4-2-5-20(23)14-18/h3,5-6,8-11H,2,4,7,12-17H2,1H3;2,4-5,7-10H,3,6,11-16H2,1H3;2,4-5,7-8,14-15H,3,6,9-13,16H2,1H3.
What are the key properties of 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate?
2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate has a molecular weight of 1360.89 g/mol, XLogP of 11.19, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[5-(3-chlorophenyl)-2-pyridinyl]piperazin-1-yl]butanoate;2-oxopropyl 4-[4-[6-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 123516475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).