5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide

C24H23ClF3N5O4S — CID 169172410

IUPAC5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
SMILESNCc1ccc(O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1
InChIInChI=1S/C24H23ClF3N5O4S/c25-21-12-16(24(26,27)28)13-22(31-21)32-7-9-33(10-8-32)38(36,37)18-4-2-17(3-5-18)30-23(35)19-11-15(14-29)1-6-20(19)34/h1-6,11-13,34H,7-10,14,29H2,(H,30,35)
InChIKeyFDEKMMCHFMGLQQ-UHFFFAOYSA-N
MW569.99 g/mol
LogP3.68
Rot. Bonds6

About 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide

5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide (PubChem CID 169172410) has the molecular formula C24H23ClF3N5O4S and a molecular weight of 569.99 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
PubChem CID169172410
Molecular FormulaC24H23ClF3N5O4S
Molecular Weight569.99 g/mol
Exact Mass569.11
IUPAC Name5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide
SMILESNCc1ccc(O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1
InChIInChI=1S/C24H23ClF3N5O4S/c25-21-12-16(24(26,27)28)13-22(31-21)32-7-9-33(10-8-32)38(36,37)18-4-2-17(3-5-18)30-23(35)19-11-15(14-29)1-6-20(19)34/h1-6,11-13,34H,7-10,14,29H2,(H,30,35)
InChIKeyFDEKMMCHFMGLQQ-UHFFFAOYSA-N
XLogP3.68
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.99
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-piperazin-1-ylacetamide
CID 169172377
3-[[(3-aminocyclobutyl)methylamino]methyl]-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172276
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-piperazin-1-ylbenzamide
CID 169172461
tert-butyl N-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]carbamate
CID 169172338
3-(azetidin-3-ylmethoxy)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172333
N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-3-[(3-piperazin-1-ylpropylamino)methyl]benzamide
CID 169172427
4-(chloromethyl)-N-[4-[4-[3-chloro-5-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172477
tert-butyl 3-[3-[[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]carbamoyl]phenyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 169172378
tert-butyl N-[3-[[4-[[5-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonyl-2-pyridinyl]carbamoyl]phenyl]methylamino]propyl]carbamate
CID 169172364
3-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-5-[(3,4-dihydroxypyrrolidin-1-yl)methyl]-1,3-oxazolidin-2-one
CID 170161080
4-[2-(3-aminopropylamino)ethyl]-N-[4-[4-[4-cyano-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]benzamide
CID 169172426
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]acetamide
CID 1484987

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide?
The IUPAC name of 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide (CID 169172410) is 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide?
The canonical SMILES for 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide is NCc1ccc(O)c(C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cc(C(F)(F)F)cc(Cl)n4)CC3)cc2)c1.
What is the InChIKey of 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide?
The InChIKey is FDEKMMCHFMGLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4S/c25-21-12-16(24(26,27)28)13-22(31-21)32-7-9-33(10-8-32)38(36,37)18-4-2-17(3-5-18)30-23(35)19-11-15(14-29)1-6-20(19)34/h1-6,11-13,34H,7-10,14,29H2,(H,30,35).
What are the key properties of 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide?
5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide has a molecular weight of 569.99 g/mol, XLogP of 3.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylphenyl]-2-hydroxybenzamide is sourced from PubChem (CID 169172410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).