N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide

C20H22ClF3N4O3S — CID 46592275

IUPACN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H22ClF3N4O3S/c21-17-12-15(20(22,23)24)13-27-18(17)25-7-8-26-19(29)14-5-4-6-16(11-14)32(30,31)28-9-2-1-3-10-28/h4-6,11-13H,1-3,7-10H2,(H,25,27)(H,26,29)
InChIKeyUDMVUOARNXZHDA-UHFFFAOYSA-N
MW490.94 g/mol
LogP3.77
Rot. Bonds7

About N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide

N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 46592275) has the molecular formula C20H22ClF3N4O3S and a molecular weight of 490.94 g/mol. Its IUPAC name is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID46592275
Molecular FormulaC20H22ClF3N4O3S
Molecular Weight490.94 g/mol
Exact Mass490.11
IUPAC NameN-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C20H22ClF3N4O3S/c21-17-12-15(20(22,23)24)13-27-18(17)25-7-8-26-19(29)14-5-4-6-16(11-14)32(30,31)28-9-2-1-3-10-28/h4-6,11-13H,1-3,7-10H2,(H,25,27)(H,26,29)
InChIKeyUDMVUOARNXZHDA-UHFFFAOYSA-N
XLogP3.77
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2385480
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-(methylsulfonylmethyl)benzamide
CID 27888872
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
3-piperidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 18105575
N-[2-(ethylamino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 119508393
N-(2-aminoethyl)-3-(azepan-1-ylsulfonyl)benzamide;hydrochloride
CID 119382891
N-[2-(4-nitroanilino)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 41262654
N-[2-(3-chlorophenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55716591
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-phenylimidazole-4-carboxamide
CID 27888825
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-methyl-4-piperidin-1-ylsulfonylpyrrole-2-carboxamide
CID 55723205
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2-iodobenzamide
CID 26373720
3-(azepan-1-ylsulfonyl)-N-[(4-chlorophenyl)methyl]benzamide
CID 2597746

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide (CID 46592275) is N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide is O=C(NCCNc1ncc(C(F)(F)F)cc1Cl)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is UDMVUOARNXZHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3S/c21-17-12-15(20(22,23)24)13-27-18(17)25-7-8-26-19(29)14-5-4-6-16(11-14)32(30,31)28-9-2-1-3-10-28/h4-6,11-13H,1-3,7-10H2,(H,25,27)(H,26,29).
What are the key properties of N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 490.94 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 46592275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).