(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide

C25H28F3NO7S — CID 23243493

IUPAC(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide
SMILESCO[C@@](C(=O)N(CC[C@@H]1OC(C)(C)OCC1=O)S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28F3NO7S/c1-17-10-12-19(13-11-17)37(32,33)29(15-14-21-20(30)16-35-23(2,3)36-21)22(31)24(34-4,25(26,27)28)18-8-6-5-7-9-18/h5-13,21H,14-16H2,1-4H3/t21-,24+/m0/s1
InChIKeyHPZCYUQXWILPEV-XUZZJYLKSA-N
MW543.56 g/mol
LogP3.73
Rot. Bonds8

About (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide

(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide (PubChem CID 23243493) has the molecular formula C25H28F3NO7S and a molecular weight of 543.56 g/mol. Its IUPAC name is (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide
PubChem CID23243493
Molecular FormulaC25H28F3NO7S
Molecular Weight543.56 g/mol
Exact Mass543.15
IUPAC Name(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide
SMILESCO[C@@](C(=O)N(CC[C@@H]1OC(C)(C)OCC1=O)S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C25H28F3NO7S/c1-17-10-12-19(13-11-17)37(32,33)29(15-14-21-20(30)16-35-23(2,3)36-21)22(31)24(34-4,25(26,27)28)18-8-6-5-7-9-18/h5-13,21H,14-16H2,1-4H3/t21-,24+/m0/s1
InChIKeyHPZCYUQXWILPEV-XUZZJYLKSA-N
XLogP3.73
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide?
The IUPAC name of (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide (CID 23243493) is (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide.
What is the SMILES notation for (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide?
The canonical SMILES for (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide is CO[C@@](C(=O)N(CC[C@@H]1OC(C)(C)OCC1=O)S(=O)(=O)c1ccc(C)cc1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide?
The InChIKey is HPZCYUQXWILPEV-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H28F3NO7S/c1-17-10-12-19(13-11-17)37(32,33)29(15-14-21-20(30)16-35-23(2,3)36-21)22(31)24(34-4,25(26,27)28)18-8-6-5-7-9-18/h5-13,21H,14-16H2,1-4H3/t21-,24+/m0/s1.
What are the key properties of (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide?
(2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide has a molecular weight of 543.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxan-4-yl]ethyl]-3,3,3-trifluoro-2-methoxy-N-(4-methylphenyl)sulfonyl-2-phenylpropanamide is sourced from PubChem (CID 23243493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).