(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

About (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide

(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (PubChem CID 69344971) has the molecular formula C26H34F3N3O4S and a molecular weight of 541.64 g/mol. Its IUPAC name is (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

Molecular Properties

Compound Name	(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
PubChem CID	69344971
Molecular Formula	C26H34F3N3O4S
Molecular Weight	541.64 g/mol
Exact Mass	541.22
IUPAC Name	(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
SMILES	COCCN[C@H](C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](C)NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChI	InChI=1S/C26H34F3N3O4S/c1-17(32-37(34,35)22-8-5-7-21(16-22)26(27,28)29)14-25(33)31-24-9-4-6-20-15-19(10-11-23(20)24)18(2)30-12-13-36-3/h5,7-8,10-11,15-18,24,30,32H,4,6,9,12-14H2,1-3H3,(H,31,33)/t17-,18+,24+/m0/s1
InChIKey	PKBIFPASBJXEDE-HOOSLVGPSA-N
XLogP	4.25
TPSA	96.53 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The IUPAC name of (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide (CID 69344971) is (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide.

What is the SMILES notation for (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The canonical SMILES for (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is COCCN[C@H](C)c1ccc2c(c1)CCC[C@H]2NC(=O)C[C@H](C)NS(=O)(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

The InChIKey is PKBIFPASBJXEDE-HOOSLVGPSA-N. The full InChI is InChI=1S/C26H34F3N3O4S/c1-17(32-37(34,35)22-8-5-7-21(16-22)26(27,28)29)14-25(33)31-24-9-4-6-20-15-19(10-11-23(20)24)18(2)30-12-13-36-3/h5,7-8,10-11,15-18,24,30,32H,4,6,9,12-14H2,1-3H3,(H,31,33)/t17-,18+,24+/m0/s1.

What are the key properties of (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide?

(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide has a molecular weight of 541.64 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide is sourced from PubChem (CID 69344971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).