(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

C29H36F3N3O5S — CID 154138826

IUPAC(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
SMILESO=C(C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C29H36F3N3O5S/c30-29(31,32)27(34-41(37,38)22-9-11-25-26(17-22)40-15-5-14-39-25)18-28(36)33-24-7-4-6-21-16-20(8-10-23(21)24)19-35-12-2-1-3-13-35/h8-11,16-17,24,27,34H,1-7,12-15,18-19H2,(H,33,36)/t24-,27-/m1/s1
InChIKeyVXOYXJDVLOYSQE-SHQCIBLASA-N
MW595.68 g/mol
LogP4.63
Rot. Bonds8

About (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

(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 (PubChem CID 154138826) has the molecular formula C29H36F3N3O5S and a molecular weight of 595.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154138826
Molecular FormulaC29H36F3N3O5S
Molecular Weight595.68 g/mol
Exact Mass595.23
IUPAC Name(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
SMILESO=C(C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C29H36F3N3O5S/c30-29(31,32)27(34-41(37,38)22-9-11-25-26(17-22)40-15-5-14-39-25)18-28(36)33-24-7-4-6-21-16-20(8-10-23(21)24)19-35-12-2-1-3-13-35/h8-11,16-17,24,27,34H,1-7,12-15,18-19H2,(H,33,36)/t24-,27-/m1/s1
InChIKeyVXOYXJDVLOYSQE-SHQCIBLASA-N
XLogP4.63
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.68
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(F)(F)F)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of (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?
The InChIKey is VXOYXJDVLOYSQE-SHQCIBLASA-N. The full InChI is InChI=1S/C29H36F3N3O5S/c30-29(31,32)27(34-41(37,38)22-9-11-25-26(17-22)40-15-5-14-39-25)18-28(36)33-24-7-4-6-21-16-20(8-10-23(21)24)19-35-12-2-1-3-13-35/h8-11,16-17,24,27,34H,1-7,12-15,18-19H2,(H,33,36)/t24-,27-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 595.68 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154138826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).