(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one

C26H29F4NO3S — CID 157355823

IUPAC(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
SMILESCC#CCCC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4NO3S/c1-5-6-7-8-23(32)22(17-25(2,3)27)31-24(26(28,29)30)20-11-9-18(10-12-20)19-13-15-21(16-14-19)35(4,33)34/h9-16,22,24,31H,7-8,17H2,1-4H3/t22-,24-/m0/s1
InChIKeyMMAJDSXVLBDVFT-UPVQGACJSA-N
MW511.58 g/mol
LogP5.83
Rot. Bonds10

About (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one

(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one (PubChem CID 157355823) has the molecular formula C26H29F4NO3S and a molecular weight of 511.58 g/mol. Its IUPAC name is (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one.

Molecular Properties

Compound Name(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
PubChem CID157355823
Molecular FormulaC26H29F4NO3S
Molecular Weight511.58 g/mol
Exact Mass511.18
IUPAC Name(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
SMILESCC#CCCC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4NO3S/c1-5-6-7-8-23(32)22(17-25(2,3)27)31-24(26(28,29)30)20-11-9-18(10-12-20)19-13-15-21(16-14-19)35(4,33)34/h9-16,22,24,31H,7-8,17H2,1-4H3/t22-,24-/m0/s1
InChIKeyMMAJDSXVLBDVFT-UPVQGACJSA-N
XLogP5.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.58
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one with MolForge

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

Launch Full Analysis

Related Compounds

methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 10152654
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-N-[(1S)-1-cyano-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633881
(2S)-4-fluoro-4-methyl-N-[(2R)-2-methyl-4-oxooxolan-3-yl]-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 152866283
(2S)-N-(1-aminocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 71096940
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
CID 118940444
(2S)-N-[2-(2-chloro-4-cyanophenyl)-1-cyanoethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42633518
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 42634755

Frequently Asked Questions

What is the IUPAC name of (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one?
The IUPAC name of (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one (CID 157355823) is (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one.
What is the SMILES notation for (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one?
The canonical SMILES for (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one is CC#CCCC(=O)[C@H](CC(C)(C)F)N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F.
What is the InChIKey of (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one?
The InChIKey is MMAJDSXVLBDVFT-UPVQGACJSA-N. The full InChI is InChI=1S/C26H29F4NO3S/c1-5-6-7-8-23(32)22(17-25(2,3)27)31-24(26(28,29)30)20-11-9-18(10-12-20)19-13-15-21(16-14-19)35(4,33)34/h9-16,22,24,31H,7-8,17H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one?
(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one has a molecular weight of 511.58 g/mol, XLogP of 5.83, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one is sourced from PubChem (CID 157355823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).