2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol

C33H36F6N4O5S — CID 143604131

IUPAC2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol
SMILESCCCC1C(C(=O)N2CCN(c3ccccc3OCC=O)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N4O4.C5H3F3OS/c1-2-6-23-20(7-5-12-35(23)27(38)21-19-32-11-10-22(21)28(29,30)31)26(37)34-15-13-33(14-16-34)24-8-3-4-9-25(24)39-18-17-36;6-5(7,8)4-1-3(9)2-10-4/h3-4,8-11,17,19-20,23H,2,5-7,12-16,18H2,1H3;1-2,9H
InChIKeyRAUIXMGDRSSWRQ-UHFFFAOYSA-N
MW714.73 g/mol
LogP6.52
Rot. Bonds8

About 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol

2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol (PubChem CID 143604131) has the molecular formula C33H36F6N4O5S and a molecular weight of 714.73 g/mol. Its IUPAC name is 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol.

Molecular Properties

Compound Name2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol
PubChem CID143604131
Molecular FormulaC33H36F6N4O5S
Molecular Weight714.73 g/mol
Exact Mass714.23
IUPAC Name2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol
SMILESCCCC1C(C(=O)N2CCN(c3ccccc3OCC=O)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N4O4.C5H3F3OS/c1-2-6-23-20(7-5-12-35(23)27(38)21-19-32-11-10-22(21)28(29,30)31)26(37)34-15-13-33(14-16-34)24-8-3-4-9-25(24)39-18-17-36;6-5(7,8)4-1-3(9)2-10-4/h3-4,8-11,17,19-20,23H,2,5-7,12-16,18H2,1H3;1-2,9H
InChIKeyRAUIXMGDRSSWRQ-UHFFFAOYSA-N
XLogP6.52
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.73
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethane;N-(2-methoxyethyl)-2-[4-(1-methyl-2-propylpiperidine-3-carbonyl)piperazin-1-yl]benzamide;4-(trifluoromethyl)pyridine-3-carbaldehyde;5-(trifluoromethyl)thiophen-3-ol
CID 143604007
N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
CID 24968750
N-cyclopropylsulfonyl-4-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenoxy]butanamide
CID 155066316
[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127052304
[3-[2-fluoro-6-(2-methoxyethoxy)phenyl]pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone
CID 143604067
ethane;[3-(2-fluoro-6-methoxyphenyl)pyrrolidin-1-yl]-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidin-3-yl]methanone;4-(trifluoromethyl)phenol
CID 143604039
4-[2-(3-dimethoxyphosphanylpropoxy)phenyl]-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidine-4-carbonitrile
CID 155066471
2-hydroxy-N-[[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methyl]acetamide
CID 59648100
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 24964491
[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 143604055
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 59648137
N,N'-diamino-3-[2-[1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
CID 155066496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The IUPAC name of 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol (CID 143604131) is 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol.
What is the SMILES notation for 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The canonical SMILES for 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol is CCCC1C(C(=O)N2CCN(c3ccccc3OCC=O)CC2)CCCN1C(=O)c1cnccc1C(F)(F)F.Oc1csc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol?
The InChIKey is RAUIXMGDRSSWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N4O4.C5H3F3OS/c1-2-6-23-20(7-5-12-35(23)27(38)21-19-32-11-10-22(21)28(29,30)31)26(37)34-15-13-33(14-16-34)24-8-3-4-9-25(24)39-18-17-36;6-5(7,8)4-1-3(9)2-10-4/h3-4,8-11,17,19-20,23H,2,5-7,12-16,18H2,1H3;1-2,9H.
What are the key properties of 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol?
2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol has a molecular weight of 714.73 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetaldehyde;5-(trifluoromethyl)thiophen-3-ol is sourced from PubChem (CID 143604131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).