[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C28H35F3N4O — CID 118734571

About [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 118734571) has the molecular formula C28H35F3N4O and a molecular weight of 500.61 g/mol. Its IUPAC name is [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
• PubChem CID: 118734571
• Molecular Formula: C28H35F3N4O
• Molecular Weight: 500.61 g/mol
• Exact Mass: 500.28
• IUPAC Name: [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
• SMILES: CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCc3ccccc32)C1
• InChI: InChI=1S/C28H35F3N4O/c1-19(2)27(11-9-22(18-27)33-24-8-7-20-5-3-4-6-23(20)24)26(36)35-15-13-34(14-16-35)25-17-21(10-12-32-25)28(29,30)31/h3-6,10,12,17,19,22,24,33H,7-9,11,13-16,18H2,1-2H3/t22-,24?,27+/m1/s1
• InChIKey: WUHVASUBTOYMAX-BPMXUHRXSA-N
• XLogP: 5.22
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.61
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The IUPAC name of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 118734571) is [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The canonical SMILES for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCc3ccccc32)C1.

What is the InChIKey of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

The InChIKey is WUHVASUBTOYMAX-BPMXUHRXSA-N. The full InChI is InChI=1S/C28H35F3N4O/c1-19(2)27(11-9-22(18-27)33-24-8-7-20-5-3-4-6-23(20)24)26(36)35-15-13-34(14-16-35)25-17-21(10-12-32-25)28(29,30)31/h3-6,10,12,17,19,22,24,33H,7-9,11,13-16,18H2,1-2H3/t22-,24?,27+/m1/s1.

What are the key properties of [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?

[(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 500.61 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R)-3-(2,3-dihydro-1H-inden-1-ylamino)-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118734571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).