(3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

C32H34F2N4O3S — CID 59063713

About (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide

(3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (PubChem CID 59063713) has the molecular formula C32H34F2N4O3S and a molecular weight of 592.71 g/mol. Its IUPAC name is (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

Molecular Properties

• Compound Name: (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
• PubChem CID: 59063713
• Molecular Formula: C32H34F2N4O3S
• Molecular Weight: 592.71 g/mol
• Exact Mass: 592.23
• IUPAC Name: (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@@H](C)c4ccc(F)c(F)c4)cc32)cc1
• InChI: InChI=1S/C32H34F2N4O3S/c1-21-7-12-26(13-8-21)42(40,41)36-30-6-4-5-23-9-11-25(19-27(23)30)38(20-31-35-15-16-37(31)3)32(39)17-22(2)24-10-14-28(33)29(34)18-24/h7-16,18-19,22,30,36H,4-6,17,20H2,1-3H3/t22-,30-/m1/s1
• InChIKey: KNWRYXJTAPMZKD-YKGWIAGDSA-N
• XLogP: 6.09
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The IUPAC name of (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide (CID 59063713) is (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide.

What is the SMILES notation for (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The canonical SMILES for (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is Cc1ccc(S(=O)(=O)N[C@@H]2CCCc3ccc(N(Cc4nccn4C)C(=O)C[C@@H](C)c4ccc(F)c(F)c4)cc32)cc1.

What is the InChIKey of (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

The InChIKey is KNWRYXJTAPMZKD-YKGWIAGDSA-N. The full InChI is InChI=1S/C32H34F2N4O3S/c1-21-7-12-26(13-8-21)42(40,41)36-30-6-4-5-23-9-11-25(19-27(23)30)38(20-31-35-15-16-37(31)3)32(39)17-22(2)24-10-14-28(33)29(34)18-24/h7-16,18-19,22,30,36H,4-6,17,20H2,1-3H3/t22-,30-/m1/s1.

What are the key properties of (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide?

(3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide has a molecular weight of 592.71 g/mol, XLogP of 6.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,4-difluorophenyl)-N-[(1-methylimidazol-2-yl)methyl]-N-[(8R)-8-[(4-methylphenyl)sulfonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]butanamide is sourced from PubChem (CID 59063713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).