4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

C₃₄H₄₁F₃N₄ — CID 158055483

About 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine

4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (PubChem CID 158055483) has the molecular formula C₃₄H₄₁F₃N₄ and a molecular weight of 562.72 g/mol. Its IUPAC name is 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
• PubChem CID: 158055483
• Molecular Formula: C₃₄H₄₁F₃N₄
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine
• SMILES: FC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4cccc(N5CCCC5)c4)ccn3)C2)cc1
• InChI: InChI=1S/C34H41F3N4/c35-34(36,37)29-12-14-30(15-13-29)41-20-6-7-25(24-41)21-28-8-1-2-11-32(28)39-33-23-27(16-17-38-33)26-9-5-10-31(22-26)40-18-3-4-19-40/h5,9-10,12-17,22-23,25,28,32H,1-4,6-8,11,18-21,24H2,(H,38,39)/t25-,28+,32-/m1/s1
• InChIKey: FJZOUULUSOCHRF-DUIWDDNPSA-N
• XLogP: 8.65
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The IUPAC name of 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine (CID 158055483) is 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine.

What is the SMILES notation for 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The canonical SMILES for 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is FC(F)(F)c1ccc(N2CCC[C@H](C[C@@H]3CCCC[C@H]3Nc3cc(-c4cccc(N5CCCC5)c4)ccn3)C2)cc1.

What is the InChIKey of 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

The InChIKey is FJZOUULUSOCHRF-DUIWDDNPSA-N. The full InChI is InChI=1S/C34H41F3N4/c35-34(36,37)29-12-14-30(15-13-29)41-20-6-7-25(24-41)21-28-8-1-2-11-32(28)39-33-23-27(16-17-38-33)26-9-5-10-31(22-26)40-18-3-4-19-40/h5,9-10,12-17,22-23,25,28,32H,1-4,6-8,11,18-21,24H2,(H,38,39)/t25-,28+,32-/m1/s1.

What are the key properties of 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine?

4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine has a molecular weight of 562.72 g/mol, XLogP of 8.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-pyrrolidin-1-ylphenyl)-N-[(1R,2S)-2-[[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]cyclohexyl]pyridin-2-amine is sourced from PubChem (CID 158055483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158055483 — identifiers, structure, computed properties (public domain)

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