2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide

C22H29FN4O4 — CID 54641052

About 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide

2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide (PubChem CID 54641052) has the molecular formula C22H29FN4O4 and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
• PubChem CID: 54641052
• Molecular Formula: C22H29FN4O4
• Molecular Weight: 432.50 g/mol
• Exact Mass: 432.22
• IUPAC Name: 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide
• SMILES: O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1F
• InChI: InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19+/m1/s1
• InChIKey: RDGNRWNQTDLRBG-MNEFBYGVSA-N
• XLogP: 1.91
• TPSA: 109.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.50
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide?

The IUPAC name of 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide (CID 54641052) is 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide is O=C(N[C@H]1CC[C@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO)c1ccccc1F.

What is the InChIKey of 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide?

The InChIKey is RDGNRWNQTDLRBG-MNEFBYGVSA-N. The full InChI is InChI=1S/C22H29FN4O4/c23-17-6-2-1-5-16(17)21(29)24-18-8-7-15(31-19(18)14-28)9-12-27-13-20(25-26-27)22(30)10-3-4-11-22/h1-2,5-6,13,15,18-19,28,30H,3-4,7-12,14H2,(H,24,29)/t15-,18+,19+/m1/s1.

What are the key properties of 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide?

2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide has a molecular weight of 432.50 g/mol, XLogP of 1.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(2R,3S,6R)-6-[2-[4-(1-hydroxycyclopentyl)triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzamide is sourced from PubChem (CID 54641052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).