N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

C20H21F2N5O — CID 166078756

IUPACN-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1CC1(c2cccc(NCc3ncccc3C(F)F)c2)COC1
InChIInChI=1S/C20H21F2N5O/c1-27-13-25-26-18(27)9-20(11-28-12-20)14-4-2-5-15(8-14)24-10-17-16(19(21)22)6-3-7-23-17/h2-8,13,19,24H,9-12H2,1H3
InChIKeyUSXRQNGWVJTYIP-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.27
Rot. Bonds7

About N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (PubChem CID 166078756) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
PubChem CID166078756
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC NameN-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1CC1(c2cccc(NCc3ncccc3C(F)F)c2)COC1
InChIInChI=1S/C20H21F2N5O/c1-27-13-25-26-18(27)9-20(11-28-12-20)14-4-2-5-15(8-14)24-10-17-16(19(21)22)6-3-7-23-17/h2-8,13,19,24H,9-12H2,1H3
InChIKeyUSXRQNGWVJTYIP-UHFFFAOYSA-N
XLogP3.27
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-2-(trifluoromethyl)pyrimidine-4-carboxamide
CID 139349623
4-((5-azaspiro[2.4]heptan-5-yl)methyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869406
N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869410
(R)-4-(aminomethyl)-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide formate
CID 164869424
(S)-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-((3-fluoro-3-methylazetidin-1-yl)methyl)-6-(trifluoromethyl)picolinamide
CID 164869435
4-((dimethylamino)methyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869455
(R)-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-((3-fluoro-3-methylazetidin-1-yl)methyl)-6-(trifluoromethyl)picolinamide
CID 164869458
N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-4-(trifluoromethyl)-1H-imidazole-2-carboxamide
CID 164869471
4-(2-amino-2-oxoethyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide
CID 164869472
(S)-4-(aminomethyl)-N-(3-(3-(fluoro(4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)picolinamide formate
CID 164869475
4-(2-hydroxyethyl)-N-(3-(3-((4-methyl-4H-1,2,4-triazol-3-yl)methyl)oxetan-3-yl)phenyl)-6-(trifluoromethyl)-picolinamide
CID 164869488
3-[2-[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-pyridinyl]-N,N-dimethylaniline
CID 134808866

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The IUPAC name of N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (CID 166078756) is N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.
What is the SMILES notation for N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The canonical SMILES for N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is Cn1cnnc1CC1(c2cccc(NCc3ncccc3C(F)F)c2)COC1.
What is the InChIKey of N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The InChIKey is USXRQNGWVJTYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-27-13-25-26-18(27)9-20(11-28-12-20)14-4-2-5-15(8-14)24-10-17-16(19(21)22)6-3-7-23-17/h2-8,13,19,24H,9-12H2,1H3.
What are the key properties of N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline has a molecular weight of 385.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is sourced from PubChem (CID 166078756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).