3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid

C26H34F3N3O5 — CID 122700681

IUPAC3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1CCC(=O)O
InChIInChI=1S/C26H34F3N3O5/c1-17-13-31(11-10-30(17)9-7-23(33)34)21-6-8-25(37-15-21,19-2-3-19)24(35)32-14-18-12-20(26(27,28)29)4-5-22(18)36-16-32/h4-5,12,17,19,21H,2-3,6-11,13-16H2,1H3,(H,33,34)/t17-,21+,25-/m0/s1
InChIKeyAECACINRNFSQEK-QBFCQJJASA-N
MW525.57 g/mol
LogP3.19
Rot. Bonds6

About 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid

3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid (PubChem CID 122700681) has the molecular formula C26H34F3N3O5 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid
PubChem CID122700681
Molecular FormulaC26H34F3N3O5
Molecular Weight525.57 g/mol
Exact Mass525.25
IUPAC Name3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1CCC(=O)O
InChIInChI=1S/C26H34F3N3O5/c1-17-13-31(11-10-30(17)9-7-23(33)34)21-6-8-25(37-15-21,19-2-3-19)24(35)32-14-18-12-20(26(27,28)29)4-5-22(18)36-16-32/h4-5,12,17,19,21H,2-3,6-11,13-16H2,1H3,(H,33,34)/t17-,21+,25-/m0/s1
InChIKeyAECACINRNFSQEK-QBFCQJJASA-N
XLogP3.19
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid (CID 122700681) is 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C3CC3)OC2)CCN1CCC(=O)O.
What is the InChIKey of 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid?
The InChIKey is AECACINRNFSQEK-QBFCQJJASA-N. The full InChI is InChI=1S/C26H34F3N3O5/c1-17-13-31(11-10-30(17)9-7-23(33)34)21-6-8-25(37-15-21,19-2-3-19)24(35)32-14-18-12-20(26(27,28)29)4-5-22(18)36-16-32/h4-5,12,17,19,21H,2-3,6-11,13-16H2,1H3,(H,33,34)/t17-,21+,25-/m0/s1.
What are the key properties of 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid?
3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid has a molecular weight of 525.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[(3R,6S)-6-cyclopropyl-6-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-2-methylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 122700681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).