N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide

C30H30F3N5O2 — CID 156502211

About N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide

N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502211) has the molecular formula C30H30F3N5O2 and a molecular weight of 549.60 g/mol. Its IUPAC name is N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide
• PubChem CID: 156502211
• Molecular Formula: C30H30F3N5O2
• Molecular Weight: 549.60 g/mol
• Exact Mass: 549.24
• IUPAC Name: N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide
• SMILES: COc1ccccc1-c1ccc(C2(C(=O)NC[C@@H]3CCN3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1
• InChI: InChI=1S/C30H30F3N5O2/c1-40-27-5-3-2-4-24(27)25-8-6-22(18-36-25)29(28(39)37-19-23-10-13-35-23)11-14-38(15-12-29)26-9-7-21(30(31,32)33)16-20(26)17-34/h2-9,16,18,23,35H,10-15,19H2,1H3,(H,37,39)/t23-/m0/s1
• InChIKey: ILWOXZZEASXEBS-QHCPKHFHSA-N
• XLogP: 4.66
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The IUPAC name of N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502211) is N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The canonical SMILES for N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide is COc1ccccc1-c1ccc(C2(C(=O)NC[C@@H]3CCN3)CCN(c3ccc(C(F)(F)F)cc3C#N)CC2)cn1.

What is the InChIKey of N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide?

The InChIKey is ILWOXZZEASXEBS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H30F3N5O2/c1-40-27-5-3-2-4-24(27)25-8-6-22(18-36-25)29(28(39)37-19-23-10-13-35-23)11-14-38(15-12-29)26-9-7-21(30(31,32)33)16-20(26)17-34/h2-9,16,18,23,35H,10-15,19H2,1H3,(H,37,39)/t23-/m0/s1.

What are the key properties of N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide?

N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 549.60 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-azetidin-2-yl]methyl]-1-[2-cyano-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxyphenyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).