N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide

C26H26F3N3O3S — CID 142005420

IUPACN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide
SMILESO=C(NO)C1(SC2=CC=C(Oc3ccc(C(F)(F)F)cc3)C=CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26F3N3O3S/c27-26(28,29)20-4-6-22(7-5-20)35-21-2-1-3-23(9-8-21)36-25(24(33)31-34)12-16-32(17-13-25)18-19-10-14-30-15-11-19/h1-2,4-11,14-15,34H,3,12-13,16-18H2,(H,31,33)
InChIKeyGZQGDKSUFSQLGM-UHFFFAOYSA-N
MW517.57 g/mol
LogP5.48
Rot. Bonds7

About N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide

N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide (PubChem CID 142005420) has the molecular formula C26H26F3N3O3S and a molecular weight of 517.57 g/mol. Its IUPAC name is N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide
PubChem CID142005420
Molecular FormulaC26H26F3N3O3S
Molecular Weight517.57 g/mol
Exact Mass517.16
IUPAC NameN-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide
SMILESO=C(NO)C1(SC2=CC=C(Oc3ccc(C(F)(F)F)cc3)C=CC2)CCN(Cc2ccncc2)CC1
InChIInChI=1S/C26H26F3N3O3S/c27-26(28,29)20-4-6-22(7-5-20)35-21-2-1-3-23(9-8-21)36-25(24(33)31-34)12-16-32(17-13-25)18-19-10-14-30-15-11-19/h1-2,4-11,14-15,34H,3,12-13,16-18H2,(H,31,33)
InChIKeyGZQGDKSUFSQLGM-UHFFFAOYSA-N
XLogP5.48
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.57
LogP ≤ 55.48
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-benzoyl-N-hydroxy-4-[4-[4-(trifluoromethyl)phenoxy]phenyl]sulfanylpiperidine-4-carboxamide
CID 142028510
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171701512
[1-[(4-pyrazin-2-yloxyphenyl)methyl]piperidin-4-yl]-bis[4-(trifluoromethyl)phenyl]methanol
CID 171984961
N,4-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 115304018
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801308
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765
[1-[[4-[(5-chloro-2-pyridinyl)oxy]phenyl]methyl]piperidin-4-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 171984960
2-(4-chlorophenoxy)-2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 142457657
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155849856
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
4-(2-methoxyethyl)-1-methyl-9-(pyridin-4-ylmethyl)-1,4,9-triazaspiro[5.5]undecan-5-one;tris(2,2,2-trifluoroacetic acid)
CID 155869508

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide?
The IUPAC name of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide (CID 142005420) is N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide.
What is the SMILES notation for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide?
The canonical SMILES for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide is O=C(NO)C1(SC2=CC=C(Oc3ccc(C(F)(F)F)cc3)C=CC2)CCN(Cc2ccncc2)CC1.
What is the InChIKey of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide?
The InChIKey is GZQGDKSUFSQLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O3S/c27-26(28,29)20-4-6-22(7-5-20)35-21-2-1-3-23(9-8-21)36-25(24(33)31-34)12-16-32(17-13-25)18-19-10-14-30-15-11-19/h1-2,4-11,14-15,34H,3,12-13,16-18H2,(H,31,33).
What are the key properties of N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide?
N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-1-(pyridin-4-ylmethyl)-4-[4-[4-(trifluoromethyl)phenoxy]cyclohepta-1,3,5-trien-1-yl]sulfanylpiperidine-4-carboxamide is sourced from PubChem (CID 142005420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).