6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

C18H25FN4O4 — CID 171034302

IUPAC6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(N[C@@H](C)c2cc(O[C@@H]3CCOC3)ccc2F)NC1=O
InChIInChI=1S/C18H25FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13,16,20H,6-7,9H2,1-3H3,(H,21,24)(H,22,25)/t11-,13+/m0/s1
InChIKeyJJCQOGNKMAWLSC-WCQYABFASA-N
MW380.42 g/mol
LogP2.07
Rot. Bonds6

About 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione

6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 171034302) has the molecular formula C18H25FN4O4 and a molecular weight of 380.42 g/mol. Its IUPAC name is 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID171034302
Molecular FormulaC18H25FN4O4
Molecular Weight380.42 g/mol
Exact Mass380.19
IUPAC Name6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(N[C@@H](C)c2cc(O[C@@H]3CCOC3)ccc2F)NC1=O
InChIInChI=1S/C18H25FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13,16,20H,6-7,9H2,1-3H3,(H,21,24)(H,22,25)/t11-,13+/m0/s1
InChIKeyJJCQOGNKMAWLSC-WCQYABFASA-N
XLogP2.07
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 171034302) is 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)NC(N[C@@H](C)c2cc(O[C@@H]3CCOC3)ccc2F)NC1=O.
What is the InChIKey of 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is JJCQOGNKMAWLSC-WCQYABFASA-N. The full InChI is InChI=1S/C18H25FN4O4/c1-10(2)23-17(24)21-16(22-18(23)25)20-11(3)14-8-12(4-5-15(14)19)27-13-6-7-26-9-13/h4-5,8,10-11,13,16,20H,6-7,9H2,1-3H3,(H,21,24)(H,22,25)/t11-,13+/m0/s1.
What are the key properties of 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 380.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-[2-fluoro-5-[(3R)-oxolan-3-yl]oxyphenyl]ethyl]amino]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 171034302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).