1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one

C30H46F3N5O2 — CID 23630244

About 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one

1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one (PubChem CID 23630244) has the molecular formula C30H46F3N5O2 and a molecular weight of 565.73 g/mol. Its IUPAC name is 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one.

Molecular Properties

• Compound Name: 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one
• PubChem CID: 23630244
• Molecular Formula: C30H46F3N5O2
• Molecular Weight: 565.73 g/mol
• Exact Mass: 565.36
• IUPAC Name: 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one
• SMILES: CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCCC2CCC(=O)CN(C)C)C1
• InChI: InChI=1S/C30H46F3N5O2/c1-21(2)29(12-10-24(19-29)35-26-7-5-6-22(26)8-9-25(39)20-36(3)4)28(40)38-16-14-37(15-17-38)27-18-23(11-13-34-27)30(31,32)33/h11,13,18,21-22,24,26,35H,5-10,12,14-17,19-20H2,1-4H3/t22?,24-,26?,29+/m1/s1
• InChIKey: NMHZNBHCMMLTGM-KRPSBTTQSA-N
• XLogP: 4.61
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.73
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one?

The IUPAC name of 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one (CID 23630244) is 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one.

What is the SMILES notation for 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one?

The canonical SMILES for 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one is CC(C)[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC[C@@H](NC2CCCC2CCC(=O)CN(C)C)C1.

What is the InChIKey of 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one?

The InChIKey is NMHZNBHCMMLTGM-KRPSBTTQSA-N. The full InChI is InChI=1S/C30H46F3N5O2/c1-21(2)29(12-10-24(19-29)35-26-7-5-6-22(26)8-9-25(39)20-36(3)4)28(40)38-16-14-37(15-17-38)27-18-23(11-13-34-27)30(31,32)33/h11,13,18,21-22,24,26,35H,5-10,12,14-17,19-20H2,1-4H3/t22?,24-,26?,29+/m1/s1.

What are the key properties of 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one?

1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one has a molecular weight of 565.73 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(dimethylamino)-4-[2-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]cyclopentyl]butan-2-one is sourced from PubChem (CID 23630244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).