1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide

C27H31F4N5O — CID 156502581

About 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502581) has the molecular formula C27H31F4N5O and a molecular weight of 517.57 g/mol. Its IUPAC name is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502581
• Molecular Formula: C27H31F4N5O
• Molecular Weight: 517.57 g/mol
• Exact Mass: 517.25
• IUPAC Name: 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: CNC[C@H](C)NC(=O)C1(c2ccc(-c3cccn3C)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1
• InChI: InChI=1S/C27H31F4N5O/c1-18(16-32-2)34-25(37)26(20-6-8-22(33-17-20)24-5-4-12-35(24)3)10-13-36(14-11-26)23-9-7-19(15-21(23)28)27(29,30)31/h4-9,12,15,17-18,32H,10-11,13-14,16H2,1-3H3,(H,34,37)/t18-/m0/s1
• InChIKey: HAWLEHZCLBKKTD-SFHVURJKSA-N
• XLogP: 4.51
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502581) is 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide is CNC[C@H](C)NC(=O)C1(c2ccc(-c3cccn3C)nc2)CCN(c2ccc(C(F)(F)F)cc2F)CC1.

What is the InChIKey of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is HAWLEHZCLBKKTD-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31F4N5O/c1-18(16-32-2)34-25(37)26(20-6-8-22(33-17-20)24-5-4-12-35(24)3)10-13-36(14-11-26)23-9-7-19(15-21(23)28)27(29,30)31/h4-9,12,15,17-18,32H,10-11,13-14,16H2,1-3H3,(H,34,37)/t18-/m0/s1.

What are the key properties of 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide?

1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 517.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(2S)-1-(methylamino)propan-2-yl]-4-[6-(1-methylpyrrol-2-yl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).