4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H22F3N5O3 — CID 164869488

IUPAC4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1
InChIInChI=1S/C22H22F3N5O3/c1-30-13-26-29-19(30)10-21(11-33-12-21)15-3-2-4-16(9-15)27-20(32)17-7-14(5-6-31)8-18(28-17)22(23,24)25/h2-4,7-9,13,31H,5-6,10-12H2,1H3,(H,27,32)
InChIKeyHBSHDVMPFPMLLS-UHFFFAOYSA-N
MW461.44 g/mol
LogP2.53
Rot. Bonds7

About 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164869488) has the molecular formula C22H22F3N5O3 and a molecular weight of 461.44 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID164869488
Molecular FormulaC22H22F3N5O3
Molecular Weight461.44 g/mol
Exact Mass461.17
IUPAC Name4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
SMILESCn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1
InChIInChI=1S/C22H22F3N5O3/c1-30-13-26-29-19(30)10-21(11-33-12-21)15-3-2-4-16(9-15)27-20(32)17-7-14(5-6-31)8-18(28-17)22(23,24)25/h2-4,7-9,13,31H,5-6,10-12H2,1H3,(H,27,32)
InChIKeyHBSHDVMPFPMLLS-UHFFFAOYSA-N
XLogP2.53
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.44
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 164869406
6-cyclopropyl-4-(difluoromethoxy)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 139349712
4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
CID 139360969
4-[(3-fluoro-3-methylazetidin-1-yl)methyl]-N-[3-[3-[fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 170429899
5-methyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 139349960
N-methyl-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
CID 139361012
N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]formamide
CID 169179205
2-cyclopropyl-6-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
CID 139350106
6-(5-azaspiro[2.4]heptan-5-ylmethyl)-2-cyclopropyl-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyrimidine-4-carboxamide
CID 164869460
N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
CID 167186646
4-cyclopropyl-N-[3-[(2R)-1-(4-methyl-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 139349881
2-[6-[[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]anilino]methyl]-5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
CID 171752999

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164869488) is 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CCO)cc(C(F)(F)F)n3)c2)COC1.
What is the InChIKey of 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is HBSHDVMPFPMLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O3/c1-30-13-26-29-19(30)10-21(11-33-12-21)15-3-2-4-16(9-15)27-20(32)17-7-14(5-6-31)8-18(28-17)22(23,24)25/h2-4,7-9,13,31H,5-6,10-12H2,1H3,(H,27,32).
What are the key properties of 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?
4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 461.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164869488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).