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

C32H33F7N2O5 — CID 122700955

IUPAC5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-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)CC[C@@H]1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C32H33F7N2O5/c1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41/h2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,23-,30-/m0/s1
InChIKeyCVUWXOZTPCFTIL-ZZSUFPKNSA-N
MW658.61 g/mol
LogP6.69
Rot. Bonds5

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

5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid (PubChem CID 122700955) has the molecular formula C32H33F7N2O5 and a molecular weight of 658.61 g/mol. Its IUPAC name is 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
PubChem CID122700955
Molecular FormulaC32H33F7N2O5
Molecular Weight658.61 g/mol
Exact Mass658.23
IUPAC Name5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-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)CC[C@@H]1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C32H33F7N2O5/c1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41/h2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,23-,30-/m0/s1
InChIKeyCVUWXOZTPCFTIL-ZZSUFPKNSA-N
XLogP6.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.61
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid (CID 122700955) is 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-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)CC[C@@H]1c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
The InChIKey is CVUWXOZTPCFTIL-ZZSUFPKNSA-N. The full InChI is InChI=1S/C32H33F7N2O5/c1-17-13-40(9-7-23(17)18-2-5-26(33)24(11-18)28(42)43)22-6-8-30(46-15-22,20-3-4-20)29(44)41-14-19-10-21(31(34,35)36)12-25(32(37,38)39)27(19)45-16-41/h2,5,10-12,17,20,22-23H,3-4,6-9,13-16H2,1H3,(H,42,43)/t17-,22+,23-,30-/m0/s1.
What are the key properties of 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid?
5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid has a molecular weight of 658.61 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4S)-1-[(3R,6S)-6-[6,8-bis(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]-6-cyclopropyloxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 122700955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).