(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide

C27H35ClF3N3O3S — CID 11577796

About (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide (PubChem CID 11577796) has the molecular formula C27H35ClF3N3O3S and a molecular weight of 574.11 g/mol. Its IUPAC name is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide.

Molecular Properties

• Compound Name: (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
• PubChem CID: 11577796
• Molecular Formula: C27H35ClF3N3O3S
• Molecular Weight: 574.11 g/mol
• Exact Mass: 573.20
• IUPAC Name: (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide
• SMILES: Cc1cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)C(F)(F)F)c(C)cc1Cl
• InChI: InChI=1S/C27H35ClF3N3O3S/c1-16-12-23(17(2)11-21(16)28)38(36,37)34-24(27(29,30)31)14-25(35)33-22-8-6-7-19-13-18(9-10-20(19)22)15-32-26(3,4)5/h9-13,22,24,32,34H,6-8,14-15H2,1-5H3,(H,33,35)/t22-,24-/m1/s1
• InChIKey: ZXTDAJVAACIGTG-ISKFKSNPSA-N
• XLogP: 5.64
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.11
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?

The IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide (CID 11577796) is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide.

What is the SMILES notation for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?

The canonical SMILES for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide is Cc1cc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)C(F)(F)F)c(C)cc1Cl.

What is the InChIKey of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?

The InChIKey is ZXTDAJVAACIGTG-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H35ClF3N3O3S/c1-16-12-23(17(2)11-21(16)28)38(36,37)34-24(27(29,30)31)14-25(35)33-22-8-6-7-19-13-18(9-10-20(19)22)15-32-26(3,4)5/h9-13,22,24,32,34H,6-8,14-15H2,1-5H3,(H,33,35)/t22-,24-/m1/s1.

What are the key properties of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide?

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide has a molecular weight of 574.11 g/mol, XLogP of 5.64, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 11577796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).