2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide

C16H19ClF3N5OS — CID 139948568

IUPAC2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide
SMILESCN(C)CCCNC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C
InChIInChI=1S/C16H19ClF3N5OS/c1-24(2)6-4-5-21-13(26)12-9-23-15(25(12)3)27-14-11(17)7-10(8-22-14)16(18,19)20/h7-9H,4-6H2,1-3H3,(H,21,26)
InChIKeyFLAHORHUSVWCHR-UHFFFAOYSA-N
MW421.88 g/mol
LogP3.32
Rot. Bonds7

About 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide (PubChem CID 139948568) has the molecular formula C16H19ClF3N5OS and a molecular weight of 421.88 g/mol. Its IUPAC name is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide
PubChem CID139948568
Molecular FormulaC16H19ClF3N5OS
Molecular Weight421.88 g/mol
Exact Mass421.10
IUPAC Name2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide
SMILESCN(C)CCCNC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C
InChIInChI=1S/C16H19ClF3N5OS/c1-24(2)6-4-5-21-13(26)12-9-23-15(25(12)3)27-14-11(17)7-10(8-22-14)16(18,19)20/h7-9H,4-6H2,1-3H3,(H,21,26)
InChIKeyFLAHORHUSVWCHR-UHFFFAOYSA-N
XLogP3.32
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.88
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]sulfanyl]-3-methyl-N-[4-(trifluoromethoxy)phenyl]imidazole-4-carboxamide
CID 5100583
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-methylimidazol-4-yl]urea
CID 2767108
4-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-5-methylimidazol-1-yl]butanoic acid
CID 46926734
2,5-dichloro-N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]thiophene-3-carboxamide
CID 24516606
6-amino-5-chloro-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 55041683
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetyl]amino]propyl]acetamide
CID 3759280
2,5-dichloro-N-[3-(dimethylamino)propyl]pyridine-4-carboxamide
CID 114917074
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-prop-2-ynylacetamide
CID 3252119
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 17433500
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 24611053
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4851947

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide (CID 139948568) is 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide is CN(C)CCCNC(=O)c1cnc(Sc2ncc(C(F)(F)F)cc2Cl)n1C.
What is the InChIKey of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide?
The InChIKey is FLAHORHUSVWCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClF3N5OS/c1-24(2)6-4-5-21-13(26)12-9-23-15(25(12)3)27-14-11(17)7-10(8-22-14)16(18,19)20/h7-9H,4-6H2,1-3H3,(H,21,26).
What are the key properties of 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide?
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide has a molecular weight of 421.88 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[3-(dimethylamino)propyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 139948568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).