(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

C27H31F6N3O3S — CID 11635676

IUPAC(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F)NC1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C27H31F6N3O3S/c28-26(29,30)20-7-5-8-21(15-20)40(38,39)35-24(27(31,32)33)16-25(37)34-23-9-4-6-19-14-18(10-11-22(19)23)17-36-12-2-1-3-13-36/h5,7-8,10-11,14-15,23-24,35H,1-4,6,9,12-13,16-17H2,(H,34,37)/t23?,24-/m1/s1
InChIKeyDBLFXWULCZOUBM-XMMISQBUSA-N
MW591.62 g/mol
LogP5.48
Rot. Bonds8

About (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 11635676) has the molecular formula C27H31F6N3O3S and a molecular weight of 591.62 g/mol. Its IUPAC name is (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID11635676
Molecular FormulaC27H31F6N3O3S
Molecular Weight591.62 g/mol
Exact Mass591.20
IUPAC Name(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILESO=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F)NC1CCCc2cc(CN3CCCCC3)ccc21
InChIInChI=1S/C27H31F6N3O3S/c28-26(29,30)20-7-5-8-21(15-20)40(38,39)35-24(27(31,32)33)16-25(37)34-23-9-4-6-19-14-18(10-11-22(19)23)17-36-12-2-1-3-13-36/h5,7-8,10-11,14-15,23-24,35H,1-4,6,9,12-13,16-17H2,(H,34,37)/t23?,24-/m1/s1
InChIKeyDBLFXWULCZOUBM-XMMISQBUSA-N
XLogP5.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-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 (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The IUPAC name of (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) is (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.
What is the SMILES notation for (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The canonical SMILES for (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(F)(F)F)NC1CCCc2cc(CN3CCCCC3)ccc21.
What is the InChIKey of (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
The InChIKey is DBLFXWULCZOUBM-XMMISQBUSA-N. The full InChI is InChI=1S/C27H31F6N3O3S/c28-26(29,30)20-7-5-8-21(15-20)40(38,39)35-24(27(31,32)33)16-25(37)34-23-9-4-6-19-14-18(10-11-22(19)23)17-36-12-2-1-3-13-36/h5,7-8,10-11,14-15,23-24,35H,1-4,6,9,12-13,16-17H2,(H,34,37)/t23?,24-/m1/s1.
What are the key properties of (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?
(3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 591.62 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,4,4-trifluoro-N-[6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 11635676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).