tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

C31H31F6N3O7S — CID 157328093

IUPACtert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccc2c(c1)Oc1cc(C(F)(F)F)ccc1N2[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C31H31F6N3O7S/c1-17-5-11-22-25(13-17)45-26-14-18(30(32,33)34)6-12-23(26)40(22)24-16-39(28(42)47-29(2,3)4)15-21(27(24)41)38-48(43,44)20-9-7-19(8-10-20)46-31(35,36)37/h5-14,21,24,27,38,41H,15-16H2,1-4H3/t21-,24+,27+/m1/s1
InChIKeyQNQCXNNNKNNGQX-QURRFSBHSA-N
MW703.66 g/mol
LogP6.48
Rot. Bonds5

About tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 157328093) has the molecular formula C31H31F6N3O7S and a molecular weight of 703.66 g/mol. Its IUPAC name is tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID157328093
Molecular FormulaC31H31F6N3O7S
Molecular Weight703.66 g/mol
Exact Mass703.18
IUPAC Nametert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1ccc2c(c1)Oc1cc(C(F)(F)F)ccc1N2[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O
InChIInChI=1S/C31H31F6N3O7S/c1-17-5-11-22-25(13-17)45-26-14-18(30(32,33)34)6-12-23(26)40(22)24-16-39(28(42)47-29(2,3)4)15-21(27(24)41)38-48(43,44)20-9-7-19(8-10-20)46-31(35,36)37/h5-14,21,24,27,38,41H,15-16H2,1-4H3/t21-,24+,27+/m1/s1
InChIKeyQNQCXNNNKNNGQX-QURRFSBHSA-N
XLogP6.48
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.66
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate;N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 169430287
methyl (3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126673519
N-(1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 155084059
tert-butyl (3R,4R,5R)-3-(3,6-difluorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135315685
tert-butyl (3R,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 135316019
tert-butyl (3S,4R,5R)-3-(3,6-dichlorocarbazol-9-yl)-4-hydroxy-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 126693842
(3S,4R,5R)-4-hydroxy-3-phenoxazin-10-yl-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxamide
CID 155084025
N-[2-hydroxy-3-[2-(trifluoromethyl)phenoxazin-10-yl]cyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123229562
N-[(3R,4R)-1-acetyl-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide;N-[(3R,4R)-4-hydroxy-5-phenoxazin-10-ylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 158285854
N-[3-(3,7-difluorophenoxazin-10-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 123596834
N-[(3R,4R,5S)-5-(3,7-dichlorophenoxazin-10-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 126694185
N-[(3R,4R,5S)-4-hydroxy-5-phenoxazin-10-yl-1-phenylpiperidin-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905174

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 157328093) is tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is Cc1ccc2c(c1)Oc1cc(C(F)(F)F)ccc1N2[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is QNQCXNNNKNNGQX-QURRFSBHSA-N. The full InChI is InChI=1S/C31H31F6N3O7S/c1-17-5-11-22-25(13-17)45-26-14-18(30(32,33)34)6-12-23(26)40(22)24-16-39(28(42)47-29(2,3)4)15-21(27(24)41)38-48(43,44)20-9-7-19(8-10-20)46-31(35,36)37/h5-14,21,24,27,38,41H,15-16H2,1-4H3/t21-,24+,27+/m1/s1.
What are the key properties of tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 703.66 g/mol, XLogP of 6.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,5R)-4-hydroxy-3-[3-methyl-7-(trifluoromethyl)phenoxazin-10-yl]-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 157328093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).