1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide

C18H10ClF6N3O4S — CID 87687285

IUPAC1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10ClF6N3O4S/c19-13-8-10(17(20,21)22)9-26-15(13)28-7-1-2-14(28)16(29)27-33(30,31)12-5-3-11(4-6-12)32-18(23,24)25/h1-9H,(H,27,29)
InChIKeyHGLKEEMPIMEOQK-UHFFFAOYSA-N
MW513.80 g/mol
LogP4.56
Rot. Bonds5

About 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide (PubChem CID 87687285) has the molecular formula C18H10ClF6N3O4S and a molecular weight of 513.80 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide
PubChem CID87687285
Molecular FormulaC18H10ClF6N3O4S
Molecular Weight513.80 g/mol
Exact Mass513.00
IUPAC Name1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide
SMILESO=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C18H10ClF6N3O4S/c19-13-8-10(17(20,21)22)9-26-15(13)28-7-1-2-14(28)16(29)27-33(30,31)12-5-3-11(4-6-12)32-18(23,24)25/h1-9H,(H,27,29)
InChIKeyHGLKEEMPIMEOQK-UHFFFAOYSA-N
XLogP4.56
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Fluazaindolizine
CID 46944253
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxybenzyl)-1H-pyrrole-2-carboxamide
CID 3702021
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(4-methoxyphenyl)-1H-pyrrole-2-carboxamide
CID 1479250
N-[3-[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]pyrazin-2-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 132457987
N-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]pyrrole-2-carboxamide
CID 44216874
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[(2-methoxyphenyl)methyl]pyrrole-2-carboxamide
CID 44235312
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 44235313
8-chloro-N-[(2-chloro-5-methoxyphenyl)sulfonyl]-3-methyl-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
CID 67494733
1-(3,5-dichloropyridin-2-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 69083986
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(3-phenoxyphenyl)pyrrole-2-carboxamide
CID 69084209
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-[[4-(4-fluorophenoxy)phenyl]methyl]pyrrole-2-carboxamide
CID 69084252
1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N-(4-phenoxyphenyl)pyrrole-2-carboxamide
CID 69084581

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide (CID 87687285) is 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide is O=C(NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)c1cccn1-c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide?
The InChIKey is HGLKEEMPIMEOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF6N3O4S/c19-13-8-10(17(20,21)22)9-26-15(13)28-7-1-2-14(28)16(29)27-33(30,31)12-5-3-11(4-6-12)32-18(23,24)25/h1-9H,(H,27,29).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide?
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide has a molecular weight of 513.80 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]sulfonylpyrrole-2-carboxamide is sourced from PubChem (CID 87687285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).