(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

C28H33F6N3O3S — CID 154292506

IUPAC(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
SMILESCC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)CC1
InChIInChI=1S/C28H33F6N3O3S/c1-18-10-12-37(13-11-18)17-19-8-9-23-20(14-19)4-2-7-24(23)35-26(38)16-25(28(32,33)34)36-41(39,40)22-6-3-5-21(15-22)27(29,30)31/h3,5-6,8-9,14-15,18,24-25,36H,2,4,7,10-13,16-17H2,1H3,(H,35,38)/t24-,25+/m1/s1
InChIKeyOVNPSIBLDIMBTL-RPBOFIJWSA-N
MW605.65 g/mol
LogP5.73
Rot. Bonds8

About (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

(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 (PubChem CID 154292506) has the molecular formula C28H33F6N3O3S and a molecular weight of 605.65 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID154292506
Molecular FormulaC28H33F6N3O3S
Molecular Weight605.65 g/mol
Exact Mass605.21
IUPAC Name(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
SMILESCC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)CC1
InChIInChI=1S/C28H33F6N3O3S/c1-18-10-12-37(13-11-18)17-19-8-9-23-20(14-19)4-2-7-24(23)35-26(38)16-25(28(32,33)34)36-41(39,40)22-6-3-5-21(15-22)27(29,30)31/h3,5-6,8-9,14-15,18,24-25,36H,2,4,7,10-13,16-17H2,1H3,(H,35,38)/t24-,25+/m1/s1
InChIKeyOVNPSIBLDIMBTL-RPBOFIJWSA-N
XLogP5.73
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCN(Cc2ccc3c(c2)CCC[C@H]3NC(=O)C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(F)(F)F)CC1.
What is the InChIKey of (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?
The InChIKey is OVNPSIBLDIMBTL-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H33F6N3O3S/c1-18-10-12-37(13-11-18)17-19-8-9-23-20(14-19)4-2-7-24(23)35-26(38)16-25(28(32,33)34)36-41(39,40)22-6-3-5-21(15-22)27(29,30)31/h3,5-6,8-9,14-15,18,24-25,36H,2,4,7,10-13,16-17H2,1H3,(H,35,38)/t24-,25+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 605.65 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 154292506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).