3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide

C16H16F3N3O2S — CID 102553752

IUPAC3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23)
InChIKeyLMVLOTYYKXILIX-UHFFFAOYSA-N
MW371.38 g/mol
LogP2.38
Rot. Bonds4

About 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide

3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide (PubChem CID 102553752) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
PubChem CID102553752
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide
SMILESO=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1
InChIInChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23)
InChIKeyLMVLOTYYKXILIX-UHFFFAOYSA-N
XLogP2.38
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 138994269
4-(methoxymethyl)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120625185
3-amino-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
CID 119746103
4-(methylamino)-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]butanamide;hydrochloride
CID 119746075
2-pyrrolidin-2-yl-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]acetamide;hydrochloride
CID 119746107
N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
CID 136530222
N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]oxan-4-amine
CID 154833594
2-cyclopropyl-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]propan-1-ol
CID 111977142
1-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]pentan-2-ol
CID 111118842
N-(3-hydroxypropyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 110904260
4,8-dimethyl-2-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylamino]-5,7-dihydropteridin-6-one
CID 146202589
N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]-4-[3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 86957820

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The IUPAC name of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide (CID 102553752) is 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide.
What is the SMILES notation for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The canonical SMILES for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide is O=C(NCc1ccc(-n2ccc(C(F)(F)F)n2)cc1)C1(O)CCSC1.
What is the InChIKey of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
The InChIKey is LMVLOTYYKXILIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c17-16(18,19)13-5-7-22(21-13)12-3-1-11(2-4-12)9-20-14(23)15(24)6-8-25-10-15/h1-5,7,24H,6,8-10H2,(H,20,23).
What are the key properties of 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide?
3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide has a molecular weight of 371.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-[[4-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]thiolane-3-carboxamide is sourced from PubChem (CID 102553752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).