N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

C20H19F4N5O — CID 167186646

IUPACN-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1CC1(c2cccc(NCc3ncc(F)cc3C(F)(F)F)c2)COC1
InChIInChI=1S/C20H19F4N5O/c1-29-12-27-28-18(29)7-19(10-30-11-19)13-3-2-4-15(5-13)25-9-17-16(20(22,23)24)6-14(21)8-26-17/h2-6,8,12,25H,7,9-11H2,1H3
InChIKeyQRKXBORJXLWKBB-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.49
Rot. Bonds6

About N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline

N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline (PubChem CID 167186646) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline.

Molecular Properties

Compound NameN-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
PubChem CID167186646
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC NameN-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline
SMILESCn1cnnc1CC1(c2cccc(NCc3ncc(F)cc3C(F)(F)F)c2)COC1
InChIInChI=1S/C20H19F4N5O/c1-29-12-27-28-18(29)7-19(10-30-11-19)13-3-2-4-15(5-13)25-9-17-16(20(22,23)24)6-14(21)8-26-17/h2-6,8,12,25H,7,9-11H2,1H3
InChIKeyQRKXBORJXLWKBB-UHFFFAOYSA-N
XLogP3.49
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The IUPAC name of 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) is N-[[5-fluoro-3-(trifluoromethyl)-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-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The canonical SMILES for N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is Cn1cnnc1CC1(c2cccc(NCc3ncc(F)cc3C(F)(F)F)c2)COC1.
What is the InChIKey of N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
The InChIKey is QRKXBORJXLWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c1-29-12-27-28-18(29)7-19(10-30-11-19)13-3-2-4-15(5-13)25-9-17-16(20(22,23)24)6-14(21)8-26-17/h2-6,8,12,25H,7,9-11H2,1H3.
What are the key properties of N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline?
N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline has a molecular weight of 421.40 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-3-(trifluoromethyl)-2-pyridinyl]methyl]-3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]aniline is sourced from PubChem (CID 167186646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).