1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen

C46H56F6N10O2 — CID 158162651

IUPAC1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@@H]2CCN(C3COC3)CC2F)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@H]2CCN(C3COC3)CC2F)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C23H24F3N5O.4H2/c2*1-14-4-15(21-2-3-30(10-22(21)26)20-11-32-12-20)6-18(5-14)28-23-27-13-31(29-23)19-8-16(24)7-17(25)9-19;;;;/h2*4-9,13,20-22H,2-3,10-12H2,1H3,(H,28,29);4*1H/t2*21-,22?;;;;/m10..../s1
InChIKeyFWLRTRQOVFHSKX-HQNXLPGASA-N
MW895.01 g/mol
LogP9.23
Rot. Bonds10

About 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen

1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen (PubChem CID 158162651) has the molecular formula C46H56F6N10O2 and a molecular weight of 895.01 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen
PubChem CID158162651
Molecular FormulaC46H56F6N10O2
Molecular Weight895.01 g/mol
Exact Mass894.45
IUPAC Name1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen
SMILESCc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@@H]2CCN(C3COC3)CC2F)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@H]2CCN(C3COC3)CC2F)c1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C23H24F3N5O.4H2/c2*1-14-4-15(21-2-3-30(10-22(21)26)20-11-32-12-20)6-18(5-14)28-23-27-13-31(29-23)19-8-16(24)7-17(25)9-19;;;;/h2*4-9,13,20-22H,2-3,10-12H2,1H3,(H,28,29);4*1H/t2*21-,22?;;;;/m10..../s1
InChIKeyFWLRTRQOVFHSKX-HQNXLPGASA-N
XLogP9.23
TPSA110.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.01
LogP ≤ 59.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen (CID 158162651) is 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen is Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@@H]2CCN(C3COC3)CC2F)c1.Cc1cc(Nc2ncn(-c3cc(F)cc(F)c3)n2)cc([C@H]2CCN(C3COC3)CC2F)c1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
The InChIKey is FWLRTRQOVFHSKX-HQNXLPGASA-N. The full InChI is InChI=1S/2C23H24F3N5O.4H2/c2*1-14-4-15(21-2-3-30(10-22(21)26)20-11-32-12-20)6-18(5-14)28-23-27-13-31(29-23)19-8-16(24)7-17(25)9-19;;;;/h2*4-9,13,20-22H,2-3,10-12H2,1H3,(H,28,29);4*1H/t2*21-,22?;;;;/m10..../s1.
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen?
1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen has a molecular weight of 895.01 g/mol, XLogP of 9.23, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[3-[(4S)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;1-(3,5-difluorophenyl)-N-[3-[(4R)-3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-5-methylphenyl]-1,2,4-triazol-3-amine;molecular hydrogen is sourced from PubChem (CID 158162651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).