N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide

C14H15F3N4O2 — CID 94816534

IUPACN-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
SMILESCn1ccnc1[C@@](O)(CCNC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-21-8-7-20-12(21)13(23,14(15,16)17)4-6-19-11(22)10-3-2-5-18-9-10/h2-3,5,7-9,23H,4,6H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyBDTASBWAADWKJU-ZDUSSCGKSA-N
MW328.29 g/mol
LogP1.39
Rot. Bonds5

About N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide

N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide (PubChem CID 94816534) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
PubChem CID94816534
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC NameN-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide
SMILESCn1ccnc1[C@@](O)(CCNC(=O)c1cccnc1)C(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-21-8-7-20-12(21)13(23,14(15,16)17)4-6-19-11(22)10-3-2-5-18-9-10/h2-3,5,7-9,23H,4,6H2,1H3,(H,19,22)/t13-/m0/s1
InChIKeyBDTASBWAADWKJU-ZDUSSCGKSA-N
XLogP1.39
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
N-(3,3,3-trifluoropropyl)pyridine-3-carboxamide
CID 91045435
2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789058
3,4,4-trimethyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pent-2-enamide
CID 111470134
2-(4-propanoylphenoxy)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47829267
4-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboxamide
CID 94060327
1-cyclohex-3-en-1-yl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 111435079
1-[(2,4-difluorophenyl)methyl]-1-methyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55793213
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 111466412
N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114676
4-(5-methylfuran-2-carbonyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperazine-1-carboxamide
CID 86879933
N-[8-(pyridine-3-carbonylamino)octyl]pyridine-3-carboxamide;1,1,2,2-tetrafluoro-1,2-diiodoethane
CID 139199292

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide (CID 94816534) is N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide is Cn1ccnc1[C@@](O)(CCNC(=O)c1cccnc1)C(F)(F)F.
What is the InChIKey of N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide?
The InChIKey is BDTASBWAADWKJU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-21-8-7-20-12(21)13(23,14(15,16)17)4-6-19-11(22)10-3-2-5-18-9-10/h2-3,5,7-9,23H,4,6H2,1H3,(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide?
N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide has a molecular weight of 328.29 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyridine-3-carboxamide is sourced from PubChem (CID 94816534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).