(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid

C36H39F3N4O7 — CID 67333024

IUPAC(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
SMILESCCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CN(C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C36H39F3N4O7/c1-4-42(29-21-41(34(47)48)17-15-25(29)24-13-9-6-10-14-24)31(44)26-19-28-30(20-27(26)36(37,38)39)50-35(2,3)32(45)43(28)18-16-40-33(46)49-22-23-11-7-5-8-12-23/h5-14,19-20,25,29H,4,15-18,21-22H2,1-3H3,(H,40,46)(H,47,48)/t25-,29+/m1/s1
InChIKeyLAGMZKXIXALKCI-IRPSRAIASA-N
MW696.72 g/mol
LogP6.13
Rot. Bonds9

About (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid

(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid (PubChem CID 67333024) has the molecular formula C36H39F3N4O7 and a molecular weight of 696.72 g/mol. Its IUPAC name is (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
PubChem CID67333024
Molecular FormulaC36H39F3N4O7
Molecular Weight696.72 g/mol
Exact Mass696.28
IUPAC Name(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid
SMILESCCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CN(C(=O)O)CC[C@@H]1c1ccccc1
InChIInChI=1S/C36H39F3N4O7/c1-4-42(29-21-41(34(47)48)17-15-25(29)24-13-9-6-10-14-24)31(44)26-19-28-30(20-27(26)36(37,38)39)50-35(2,3)32(45)43(28)18-16-40-33(46)49-22-23-11-7-5-8-12-23/h5-14,19-20,25,29H,4,15-18,21-22H2,1-3H3,(H,40,46)(H,47,48)/t25-,29+/m1/s1
InChIKeyLAGMZKXIXALKCI-IRPSRAIASA-N
XLogP6.13
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.72
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl (3R,4S)-3-[ethyl-[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylate
CID 86656361
(3R)-3-[benzyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
CID 67332409
(3S,4S)-3-[[4-(4-methoxybutyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]-4-phenylpiperidine-1-carboxylic acid
CID 67330887
(3R)-3-[cyclobutyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylic acid
CID 67332120
tert-butyl (3S,4S)-3-[[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]-4-(3-phenylphenyl)piperidine-1-carboxylate
CID 67330000
methyl (2S)-2-methyl-3-oxo-2-phenyl-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carboxylate;methyl (2S)-2-methyl-3-oxo-2-phenyl-7-(trifluoromethyl)-4H-chromene-6-carboxylate
CID 123860804
methyl 7-iodo-2,2-dimethyl-3-oxo-4H-chromene-6-carboxylate;methyl 7-iodo-2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-1,4-benzoxazine-6-carboxylate
CID 123986052
(3R)-3-[[7-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332951
tert-butyl (3R)-3-[[2-(5-cyano-2-fluorophenyl)-2-methyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylate
CID 67332641
methyl 3,3-dimethyl-2-oxo-1-[2-(phenylmethoxycarbonylamino)ethyl]-6-(trifluoromethyl)-4H-quinoline-7-carboxylate
CID 58376164
tert-butyl (3R)-3-[cyclopropylmethyl-[2,2-dimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
CID 91205891
(3R)-3-[[4-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
CID 67332728

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid (CID 67333024) is (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid is CCN(C(=O)c1cc2c(cc1C(F)(F)F)OC(C)(C)C(=O)N2CCNC(=O)OCc1ccccc1)[C@H]1CN(C(=O)O)CC[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid?
The InChIKey is LAGMZKXIXALKCI-IRPSRAIASA-N. The full InChI is InChI=1S/C36H39F3N4O7/c1-4-42(29-21-41(34(47)48)17-15-25(29)24-13-9-6-10-14-24)31(44)26-19-28-30(20-27(26)36(37,38)39)50-35(2,3)32(45)43(28)18-16-40-33(46)49-22-23-11-7-5-8-12-23/h5-14,19-20,25,29H,4,15-18,21-22H2,1-3H3,(H,40,46)(H,47,48)/t25-,29+/m1/s1.
What are the key properties of (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid?
(3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid has a molecular weight of 696.72 g/mol, XLogP of 6.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[[2,2-dimethyl-3-oxo-4-[2-(phenylmethoxycarbonylamino)ethyl]-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-ethylamino]-4-phenylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67333024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).