N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide

C29H31F4N5O — CID 169262339

About N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide (PubChem CID 169262339) has the molecular formula C29H31F4N5O and a molecular weight of 541.59 g/mol. Its IUPAC name is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
• PubChem CID: 169262339
• Molecular Formula: C29H31F4N5O
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.25
• IUPAC Name: N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide
• SMILES: C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCCCC4)cc3F)c2F)C1
• InChI: InChI=1S/C29H31F4N5O/c1-17-11-18(34)16-38(15-17)25-7-8-35-14-24(25)36-29(39)20-5-6-21(30)27(28(20)33)26-22(31)12-19(13-23(26)32)37-9-3-2-4-10-37/h5-8,12-14,17-18H,2-4,9-11,15-16,34H2,1H3,(H,36,39)/t17-,18+/m1/s1
• InChIKey: LTYGFHMIKADFFU-MSOLQXFVSA-N
• XLogP: 5.72
• TPSA: 74.49 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	541.59
LogP ≤ 5	5.72
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-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide?

The IUPAC name of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide (CID 169262339) is N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide.

What is the SMILES notation for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide?

The canonical SMILES for N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide is C[C@@H]1C[C@H](N)CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cc(N4CCCCC4)cc3F)c2F)C1.

What is the InChIKey of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide?

The InChIKey is LTYGFHMIKADFFU-MSOLQXFVSA-N. The full InChI is InChI=1S/C29H31F4N5O/c1-17-11-18(34)16-38(15-17)25-7-8-35-14-24(25)36-29(39)20-5-6-21(30)27(28(20)33)26-22(31)12-19(13-23(26)32)37-9-3-2-4-10-37/h5-8,12-14,17-18H,2-4,9-11,15-16,34H2,1H3,(H,36,39)/t17-,18+/m1/s1.

What are the key properties of N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide?

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-3-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide has a molecular weight of 541.59 g/mol, XLogP of 5.72, 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-(2,6-difluoro-4-piperidin-1-ylphenyl)-2,4-difluorobenzamide is sourced from PubChem (CID 169262339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).