N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride

C27H30Cl2F3N5O2 — CID 169262247

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride (PubChem CID 169262247) has the molecular formula C27H30Cl2F3N5O2 and a molecular weight of 584.47 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
• PubChem CID: 169262247
• Molecular Formula: C27H30Cl2F3N5O2
• Molecular Weight: 584.47 g/mol
• Exact Mass: 583.17
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride
• SMILES: C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(C(=O)N(C)C)cc3F)c2F)C1.Cl.Cl
• InChI: InChI=1S/C27H28F3N5O2.2ClH/c1-15-10-17(31)14-35(13-15)23-8-9-32-12-22(23)33-26(36)19-6-7-20(28)24(25(19)30)18-5-4-16(11-21(18)29)27(37)34(2)3;;/h4-9,11-12,15,17H,10,13-14,31H2,1-3H3,(H,33,36);2*1H/t15-,17+;;/m1../s1
• InChIKey: OFYMHTRIPROHJY-CKDKJTBNSA-N
• XLogP: 5.14
• TPSA: 91.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride (CID 169262247) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccc(C(=O)N(C)C)cc3F)c2F)C1.Cl.Cl.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride?

The InChIKey is OFYMHTRIPROHJY-CKDKJTBNSA-N. The full InChI is InChI=1S/C27H28F3N5O2.2ClH/c1-15-10-17(31)14-35(13-15)23-8-9-32-12-22(23)33-26(36)19-6-7-20(28)24(25(19)30)18-5-4-16(11-21(18)29)27(37)34(2)3;;/h4-9,11-12,15,17H,10,13-14,31H2,1-3H3,(H,33,36);2*1H/t15-,17+;;/m1../s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride has a molecular weight of 584.47 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-[4-(dimethylcarbamoyl)-2-fluorophenyl]-2,4-difluorobenzamide;dihydrochloride is sourced from PubChem (CID 169262247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).