4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide

C30H37F4N5O3 — CID 164608078

About 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide (PubChem CID 164608078) has the molecular formula C30H37F4N5O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide
• PubChem CID: 164608078
• Molecular Formula: C30H37F4N5O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.28
• IUPAC Name: 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)c(F)c3)cc2NC(=O)C2CNC(=O)CC2C(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C30H37F4N5O3/c1-17-15-39(16-18(2)37(17)3)27-13-23(31)20(19-4-5-26(24(32)10-19)38-6-8-42-9-7-38)11-25(27)36-30(41)22-14-35-28(40)12-21(22)29(33)34/h4-5,10-11,13,17-18,21-22,29H,6-9,12,14-16H2,1-3H3,(H,35,40)(H,36,41)/t17-,18+,21?,22?
• InChIKey: DSPILSDLUMMQDL-OTXOEQGISA-N
• XLogP: 3.95
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide?

The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide (CID 164608078) is 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide?

The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)c(F)c3)cc2NC(=O)C2CNC(=O)CC2C(F)F)C[C@H](C)N1C.

What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide?

The InChIKey is DSPILSDLUMMQDL-OTXOEQGISA-N. The full InChI is InChI=1S/C30H37F4N5O3/c1-17-15-39(16-18(2)37(17)3)27-13-23(31)20(19-4-5-26(24(32)10-19)38-6-8-42-9-7-38)11-25(27)36-30(41)22-14-35-28(40)12-21(22)29(33)34/h4-5,10-11,13,17-18,21-22,29H,6-9,12,14-16H2,1-3H3,(H,35,40)(H,36,41)/t17-,18+,21?,22?.

What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide?

4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 591.65 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 164608078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).