(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C32H39F3N4O6 — CID 67330811

IUPAC(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(c2cccc(C(F)(F)F)c2)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C32H39F3N4O6/c1-6-27(40)36-12-14-38-25-17-24(28(41)39(19(2)3)23-11-8-13-37(18-23)30(43)44)20(4)15-26(25)45-31(5,29(38)42)21-9-7-10-22(16-21)32(33,34)35/h7,9-10,15-17,19,23H,6,8,11-14,18H2,1-5H3,(H,36,40)(H,43,44)/t23-,31?/m1/s1
InChIKeyYZQQTHZRXIDJCW-WNEYBHKTSA-N
MW632.68 g/mol
LogP5.17
Rot. Bonds8

About (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67330811) has the molecular formula C32H39F3N4O6 and a molecular weight of 632.68 g/mol. Its IUPAC name is (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67330811
Molecular FormulaC32H39F3N4O6
Molecular Weight632.68 g/mol
Exact Mass632.28
IUPAC Name(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCC(=O)NCCN1C(=O)C(C)(c2cccc(C(F)(F)F)c2)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C32H39F3N4O6/c1-6-27(40)36-12-14-38-25-17-24(28(41)39(19(2)3)23-11-8-13-37(18-23)30(43)44)20(4)15-26(25)45-31(5,29(38)42)21-9-7-10-22(16-21)32(33,34)35/h7,9-10,15-17,19,23H,6,8,11-14,18H2,1-5H3,(H,36,40)(H,43,44)/t23-,31?/m1/s1
InChIKeyYZQQTHZRXIDJCW-WNEYBHKTSA-N
XLogP5.17
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.68
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67330811) is (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CCC(=O)NCCN1C(=O)C(C)(c2cccc(C(F)(F)F)c2)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is YZQQTHZRXIDJCW-WNEYBHKTSA-N. The full InChI is InChI=1S/C32H39F3N4O6/c1-6-27(40)36-12-14-38-25-17-24(28(41)39(19(2)3)23-11-8-13-37(18-23)30(43)44)20(4)15-26(25)45-31(5,29(38)42)21-9-7-10-22(16-21)32(33,34)35/h7,9-10,15-17,19,23H,6,8,11-14,18H2,1-5H3,(H,36,40)(H,43,44)/t23-,31?/m1/s1.
What are the key properties of (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 632.68 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2,7-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67330811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).