N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide

C18H19F3N2O5S — CID 154003393

IUPACN-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide
SMILESCC(C)Oc1ccc(N(CC(O)C(F)(F)F)C(=O)C2N=CC=CC2=S(=O)=O)cc1
InChIInChI=1S/C18H19F3N2O5S/c1-11(2)28-13-7-5-12(6-8-13)23(10-15(24)18(19,20)21)17(25)16-14(29(26)27)4-3-9-22-16/h3-9,11,15-16,24H,10H2,1-2H3
InChIKeyUOKQDNCHQSGQPD-UHFFFAOYSA-N
MW432.42 g/mol
LogP1.79
Rot. Bonds6

About N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide

N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide (PubChem CID 154003393) has the molecular formula C18H19F3N2O5S and a molecular weight of 432.42 g/mol. Its IUPAC name is N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide
PubChem CID154003393
Molecular FormulaC18H19F3N2O5S
Molecular Weight432.42 g/mol
Exact Mass432.10
IUPAC NameN-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide
SMILESCC(C)Oc1ccc(N(CC(O)C(F)(F)F)C(=O)C2N=CC=CC2=S(=O)=O)cc1
InChIInChI=1S/C18H19F3N2O5S/c1-11(2)28-13-7-5-12(6-8-13)23(10-15(24)18(19,20)21)17(25)16-14(29(26)27)4-3-9-22-16/h3-9,11,15-16,24H,10H2,1-2H3
InChIKeyUOKQDNCHQSGQPD-UHFFFAOYSA-N
XLogP1.79
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-(methylamino)-N-(4-propan-2-yloxyphenyl)acetamide
CID 96676263
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 51348815
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-methyl-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 58466536
N-[2-(N-acetyl-4-propan-2-yloxyanilino)ethyl]cyclobutanecarboxamide
CID 113061127
2-(N-acetyl-4-propan-2-yloxyanilino)-N-(2,3,4-trifluorophenyl)acetamide
CID 113174499
2-(N-acetyl-4-propan-2-yloxyanilino)-N-(4-fluorophenyl)acetamide
CID 113174445
3-(N-acetyl-4-propan-2-yloxyanilino)-N-(3-methylbutyl)propanamide
CID 113129869
2,2,2-trifluoro-1-(4-propan-2-yloxyphenyl)ethanone
CID 62961699
2-(N-acetyl-4-propan-2-yloxyanilino)-N-butan-2-ylacetamide
CID 113174353
1,3-dimethyl-1-(4-propan-2-yloxyphenyl)urea
CID 115169003
1,1,1-trifluoro-3-[4-[1-(methylamino)ethyl]phenoxy]propan-2-ol
CID 63899797

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide?
The IUPAC name of N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide (CID 154003393) is N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide.
What is the SMILES notation for N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide?
The canonical SMILES for N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide is CC(C)Oc1ccc(N(CC(O)C(F)(F)F)C(=O)C2N=CC=CC2=S(=O)=O)cc1.
What is the InChIKey of N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide?
The InChIKey is UOKQDNCHQSGQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O5S/c1-11(2)28-13-7-5-12(6-8-13)23(10-15(24)18(19,20)21)17(25)16-14(29(26)27)4-3-9-22-16/h3-9,11,15-16,24H,10H2,1-2H3.
What are the key properties of N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide?
N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide has a molecular weight of 432.42 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-yloxyphenyl)-3-sulfonyl-N-(3,3,3-trifluoro-2-hydroxypropyl)-2H-pyridine-2-carboxamide is sourced from PubChem (CID 154003393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).