N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C31H41F4N5O3 — CID 145360156

About N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 145360156) has the molecular formula C31H41F4N5O3 and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 145360156
• Molecular Formula: C31H41F4N5O3
• Molecular Weight: 607.69 g/mol
• Exact Mass: 607.31
• IUPAC Name: N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(C3CCN(C(=O)CC(C)(C)C)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C31H41F4N5O3/c1-18-16-40(17-19(2)38(18)6)26-13-24(32)21(20-7-9-39(10-8-20)28(42)14-30(3,4)5)11-25(26)37-29(43)22-15-36-27(41)12-23(22)31(33,34)35/h11-13,15,18-20H,7-10,14,16-17H2,1-6H3,(H,36,41)(H,37,43)/t18-,19?/m0/s1
• InChIKey: OURQFEDQCWPZPL-OYKVQYDMSA-N
• XLogP: 5.46
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.69
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 145360156) is N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3CCN(C(=O)CC(C)(C)C)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

What is the InChIKey of N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is OURQFEDQCWPZPL-OYKVQYDMSA-N. The full InChI is InChI=1S/C31H41F4N5O3/c1-18-16-40(17-19(2)38(18)6)26-13-24(32)21(20-7-9-39(10-8-20)28(42)14-30(3,4)5)11-25(26)37-29(43)22-15-36-27(41)12-23(22)31(33,34)35/h11-13,15,18-20H,7-10,14,16-17H2,1-6H3,(H,36,41)(H,37,43)/t18-,19?/m0/s1.

What are the key properties of N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-fluoro-2-[(3S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 145360156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).