(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

C32H36F4N2O6 — CID 122700622

IUPAC(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2
InChIInChI=1S/C32H36F4N2O6/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40)/t24-,25+,26-,31+/m1/s1
InChIKeyFGCCQFMDEJTEND-ANKKVJNISA-N
MW620.64 g/mol
LogP5.44
Rot. Bonds7

About (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid

(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (PubChem CID 122700622) has the molecular formula C32H36F4N2O6 and a molecular weight of 620.64 g/mol. Its IUPAC name is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
PubChem CID122700622
Molecular FormulaC32H36F4N2O6
Molecular Weight620.64 g/mol
Exact Mass620.25
IUPAC Name(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid
SMILESCCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2
InChIInChI=1S/C32H36F4N2O6/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40)/t24-,25+,26-,31+/m1/s1
InChIKeyFGCCQFMDEJTEND-ANKKVJNISA-N
XLogP5.44
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.64
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid (CID 122700622) is (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is CCOc1cc(C(F)(F)F)cc2c1OCN(C(=O)[C@@]1(C3CC3)CC[C@@H](N3CC[C@@H](c4ccc(F)cc4)[C@H](C(=O)O)C3)CO1)C2.
What is the InChIKey of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
The InChIKey is FGCCQFMDEJTEND-ANKKVJNISA-N. The full InChI is InChI=1S/C32H36F4N2O6/c1-2-42-27-14-22(32(34,35)36)13-20-15-38(18-43-28(20)27)30(41)31(21-5-6-21)11-9-24(17-44-31)37-12-10-25(26(16-37)29(39)40)19-3-7-23(33)8-4-19/h3-4,7-8,13-14,21,24-26H,2,5-6,9-12,15-18H2,1H3,(H,39,40)/t24-,25+,26-,31+/m1/s1.
What are the key properties of (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid?
(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid has a molecular weight of 620.64 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[8-ethoxy-6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]oxan-3-yl]-4-(4-fluorophenyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122700622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).