(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

C29H37F3N4O4S — CID 11714109

IUPAC(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCN1CCOc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)C(F)(F)F)ccc21
InChIInChI=1S/C29H37F3N4O4S/c1-35-14-15-40-26-17-22(9-11-25(26)35)41(38,39)34-27(29(30,31)32)18-28(37)33-24-7-5-6-21-16-20(8-10-23(21)24)19-36-12-3-2-4-13-36/h8-11,16-17,24,27,34H,2-7,12-15,18-19H2,1H3,(H,33,37)/t24-,27-/m1/s1
InChIKeyHFPXTNSUDMFEPG-SHQCIBLASA-N
MW594.70 g/mol
LogP4.29
Rot. Bonds8

About (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide

(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (PubChem CID 11714109) has the molecular formula C29H37F3N4O4S and a molecular weight of 594.70 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
PubChem CID11714109
Molecular FormulaC29H37F3N4O4S
Molecular Weight594.70 g/mol
Exact Mass594.25
IUPAC Name(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
SMILESCN1CCOc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)C(F)(F)F)ccc21
InChIInChI=1S/C29H37F3N4O4S/c1-35-14-15-40-26-17-22(9-11-25(26)35)41(38,39)34-27(29(30,31)32)18-28(37)33-24-7-5-6-21-16-20(8-10-23(21)24)19-36-12-3-2-4-13-36/h8-11,16-17,24,27,34H,2-7,12-15,18-19H2,1H3,(H,33,37)/t24-,27-/m1/s1
InChIKeyHFPXTNSUDMFEPG-SHQCIBLASA-N
XLogP4.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide 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

(3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154138826
(3R)-3-[(3,5-difluorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154260878
(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11635676
(3S)-3-[(2,3-dichlorophenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11556150
(3S)-3-[(3,5-dichloro-2-hydroxyphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154164442
(3S)-4,4,4-trifluoro-N-[(1R)-6-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154292506
(3R)-N-[(1R)-6-[(3,3-dimethylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4,4,4-trifluoro-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 154211926
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
CID 159812099
(3S)-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluoro-N-[(1R)-6-[(3-hydroxypiperidin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 154143718
(3S)-3-methyl-4-naphthalen-2-ylsulfonyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 11678009
3-[methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-3-phenyl-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 68930745

Frequently Asked Questions

What is the IUPAC name of (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The IUPAC name of (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide (CID 11714109) is (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is CN1CCOc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]3CCCc4cc(CN5CCCCC5)ccc43)C(F)(F)F)ccc21.
What is the InChIKey of (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
The InChIKey is HFPXTNSUDMFEPG-SHQCIBLASA-N. The full InChI is InChI=1S/C29H37F3N4O4S/c1-35-14-15-40-26-17-22(9-11-25(26)35)41(38,39)34-27(29(30,31)32)18-28(37)33-24-7-5-6-21-16-20(8-10-23(21)24)19-36-12-3-2-4-13-36/h8-11,16-17,24,27,34H,2-7,12-15,18-19H2,1H3,(H,33,37)/t24-,27-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide?
(3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide has a molecular weight of 594.70 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-3-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide is sourced from PubChem (CID 11714109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).