1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)

C29H41F7N4O7 — CID 21362436

About 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)

1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 21362436) has the molecular formula C29H41F7N4O7 and a molecular weight of 690.65 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 21362436
• Molecular Formula: C29H41F7N4O7
• Molecular Weight: 690.65 g/mol
• Exact Mass: 690.29
• IUPAC Name: 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCCN1CCOCC1)N[C@@H]1COCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H39FN4O3.2C2HF3O2/c26-23-5-3-20(4-6-23)16-21-2-1-9-30(17-21)18-22-7-13-33-19-24(22)28-25(31)27-8-10-29-11-14-32-15-12-29;2*3-2(4,5)1(6)7/h3-6,21-22,24H,1-2,7-19H2,(H2,27,28,31);2*(H,6,7)/t21-,22-,24+;;/m0../s1
• InChIKey: RXNLSHAQGGYYEJ-MMCVPXFBSA-N
• XLogP: 3.38
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) (CID 21362436) is 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) is O=C(NCCN1CCOCC1)N[C@@H]1COCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RXNLSHAQGGYYEJ-MMCVPXFBSA-N. The full InChI is InChI=1S/C25H39FN4O3.2C2HF3O2/c26-23-5-3-20(4-6-23)16-21-2-1-9-30(17-21)18-22-7-13-33-19-24(22)28-25(31)27-8-10-29-11-14-32-15-12-29;2*3-2(4,5)1(6)7/h3-6,21-22,24H,1-2,7-19H2,(H2,27,28,31);2*(H,6,7)/t21-,22-,24+;;/m0../s1.

What are the key properties of 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid)?

1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 690.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]-3-(2-morpholin-4-ylethyl)urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 21362436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).