6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione

C17H23FN4O3 — CID 171034316

IUPAC6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(F)c([C@H](C)NC2NC(=O)N(C3CCOCC3)C(=O)N2)c1
InChIInChI=1S/C17H23FN4O3/c1-10-3-4-14(18)13(9-10)11(2)19-15-20-16(23)22(17(24)21-15)12-5-7-25-8-6-12/h3-4,9,11-12,15,19H,5-8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyYEQYYSAFEOPILU-NSHDSACASA-N
MW350.39 g/mol
LogP1.98
Rot. Bonds4

About 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione

6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione (PubChem CID 171034316) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione
PubChem CID171034316
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione
SMILESCc1ccc(F)c([C@H](C)NC2NC(=O)N(C3CCOCC3)C(=O)N2)c1
InChIInChI=1S/C17H23FN4O3/c1-10-3-4-14(18)13(9-10)11(2)19-15-20-16(23)22(17(24)21-15)12-5-7-25-8-6-12/h3-4,9,11-12,15,19H,5-8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1
InChIKeyYEQYYSAFEOPILU-NSHDSACASA-N
XLogP1.98
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione (CID 171034316) is 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione is Cc1ccc(F)c([C@H](C)NC2NC(=O)N(C3CCOCC3)C(=O)N2)c1.
What is the InChIKey of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione?
The InChIKey is YEQYYSAFEOPILU-NSHDSACASA-N. The full InChI is InChI=1S/C17H23FN4O3/c1-10-3-4-14(18)13(9-10)11(2)19-15-20-16(23)22(17(24)21-15)12-5-7-25-8-6-12/h3-4,9,11-12,15,19H,5-8H2,1-2H3,(H,20,23)(H,21,24)/t11-/m0/s1.
What are the key properties of 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione?
6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione has a molecular weight of 350.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]amino]-3-(oxan-4-yl)-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 171034316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).