[(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

C24H36F3N5O3 — CID 68599565

About [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 68599565) has the molecular formula C24H36F3N5O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• PubChem CID: 68599565
• Molecular Formula: C24H36F3N5O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.28
• IUPAC Name: [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
• SMILES: CC1COCC[C@H]1N[C@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)(C)O)C1
• InChI: InChI=1S/C24H36F3N5O3/c1-16-15-35-13-6-18(16)29-17-4-7-23(14-17,22(2,3)34)20(33)31-9-11-32(12-10-31)21-28-8-5-19(30-21)24(25,26)27/h5,8,16-18,29,34H,4,6-7,9-15H2,1-3H3/t16?,17-,18+,23+/m0/s1
• InChIKey: NCZLPCCZORMXCA-VMNKYUFESA-N
• XLogP: 2.47
• TPSA: 90.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The IUPAC name of [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 68599565) is [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The canonical SMILES for [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is CC1COCC[C@H]1N[C@H]1CC[C@@](C(=O)N2CCN(c3nccc(C(F)(F)F)n3)CC2)(C(C)(C)O)C1.

What is the InChIKey of [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

The InChIKey is NCZLPCCZORMXCA-VMNKYUFESA-N. The full InChI is InChI=1S/C24H36F3N5O3/c1-16-15-35-13-6-18(16)29-17-4-7-23(14-17,22(2,3)34)20(33)31-9-11-32(12-10-31)21-28-8-5-19(30-21)24(25,26)27/h5,8,16-18,29,34H,4,6-7,9-15H2,1-3H3/t16?,17-,18+,23+/m0/s1.

What are the key properties of [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone?

[(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 499.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3S)-1-(2-hydroxypropan-2-yl)-3-[[(4R)-3-methyloxan-4-yl]amino]cyclopentyl]-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 68599565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).