1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C33H47F2N3O3 — CID 68610318

About 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 68610318) has the molecular formula C33H47F2N3O3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 68610318
• Molecular Formula: C33H47F2N3O3
• Molecular Weight: 571.75 g/mol
• Exact Mass: 571.36
• IUPAC Name: 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CCCC(C)C2C)c1
• InChI: InChI=1S/C33H47F2N3O3/c1-6-11-38(12-7-2)33(41)26-14-21(3)13-25(18-26)32(40)37-30(17-24-15-27(34)19-28(35)16-24)31(39)20-36-29-10-8-9-22(4)23(29)5/h13-16,18-19,22-23,29-31,36,39H,6-12,17,20H2,1-5H3,(H,37,40)/t22?,23?,29?,30-,31+/m0/s1
• InChIKey: TVDBDSNXNBHDLK-CHFJRHSESA-N
• XLogP: 5.65
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.75
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 68610318) is 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNC2CCCC(C)C2C)c1.

What is the InChIKey of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is TVDBDSNXNBHDLK-CHFJRHSESA-N. The full InChI is InChI=1S/C33H47F2N3O3/c1-6-11-38(12-7-2)33(41)26-14-21(3)13-25(18-26)32(40)37-30(17-24-15-27(34)19-28(35)16-24)31(39)20-36-29-10-8-9-22(4)23(29)5/h13-16,18-19,22-23,29-31,36,39H,6-12,17,20H2,1-5H3,(H,37,40)/t22?,23?,29?,30-,31+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 571.75 g/mol, XLogP of 5.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(2,3-dimethylcyclohexyl)amino]-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 68610318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).