5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C31H32F7N3O5 — CID 138501336

IUPAC5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C31H32F7N3O5/c1-17-13-39(8-9-41(17)21-4-5-25(32)23(12-21)27(42)43)22-6-7-29(46-15-22,19-2-3-19)28(44)40-14-18-10-20(30(33,34)35)11-24(31(36,37)38)26(18)45-16-40/h4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,29-/m0/s1
InChIKeyKITGUQPXWSQTDS-HPKJYOIZSA-N
MW659.60 g/mol
LogP5.78
Rot. Bonds5

About 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 138501336) has the molecular formula C31H32F7N3O5 and a molecular weight of 659.60 g/mol. Its IUPAC name is 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID138501336
Molecular FormulaC31H32F7N3O5
Molecular Weight659.60 g/mol
Exact Mass659.22
IUPAC Name5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESC[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C31H32F7N3O5/c1-17-13-39(8-9-41(17)21-4-5-25(32)23(12-21)27(42)43)22-6-7-29(46-15-22,19-2-3-19)28(44)40-14-18-10-20(30(33,34)35)11-24(31(36,37)38)26(18)45-16-40/h4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,29-/m0/s1
InChIKeyKITGUQPXWSQTDS-HPKJYOIZSA-N
XLogP5.78
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.60
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 138501336) is 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is C[C@H]1CN([C@@H]2CC[C@@](C(=O)N3COc4c(cc(C(F)(F)F)cc4C(F)(F)F)C3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is KITGUQPXWSQTDS-HPKJYOIZSA-N. The full InChI is InChI=1S/C31H32F7N3O5/c1-17-13-39(8-9-41(17)21-4-5-25(32)23(12-21)27(42)43)22-6-7-29(46-15-22,19-2-3-19)28(44)40-14-18-10-20(30(33,34)35)11-24(31(36,37)38)26(18)45-16-40/h4-5,10-12,17,19,22H,2-3,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,29-/m0/s1.
What are the key properties of 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 659.60 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-4-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138501336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).