(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane

C30H43ClF3N3O2 — CID 91521893

About (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane

(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane (PubChem CID 91521893) has the molecular formula C30H43ClF3N3O2 and a molecular weight of 570.14 g/mol. Its IUPAC name is (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane.

Molecular Properties

• Compound Name: (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
• PubChem CID: 91521893
• Molecular Formula: C30H43ClF3N3O2
• Molecular Weight: 570.14 g/mol
• Exact Mass: 569.30
• IUPAC Name: (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane
• SMILES: CCC.CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C
• InChI: InChI=1S/C27H35ClF3N3O2.C3H8/c1-17(2)25(32-4)22-15-20(27(29,30)31)7-9-23(22)33-10-12-34(13-11-33)26(35)18(3)14-19-6-8-21(28)16-24(19)36-5;1-3-2/h6-9,15-18,25,32H,10-14H2,1-5H3;3H2,1-2H3/t18-,25+;/m1./s1
• InChIKey: OFERNIAYAIYLLU-YLCYABCHSA-N
• XLogP: 7.23
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.14
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane?

The IUPAC name of (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane (CID 91521893) is (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane.

What is the SMILES notation for (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane?

The canonical SMILES for (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane is CCC.CN[C@H](c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2OC)CC1)C(C)C.

What is the InChIKey of (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane?

The InChIKey is OFERNIAYAIYLLU-YLCYABCHSA-N. The full InChI is InChI=1S/C27H35ClF3N3O2.C3H8/c1-17(2)25(32-4)22-15-20(27(29,30)31)7-9-23(22)33-10-12-34(13-11-33)26(35)18(3)14-19-6-8-21(28)16-24(19)36-5;1-3-2/h6-9,15-18,25,32H,10-14H2,1-5H3;3H2,1-2H3/t18-,25+;/m1./s1.

What are the key properties of (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane?

(2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane has a molecular weight of 570.14 g/mol, XLogP of 7.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chloro-2-methoxyphenyl)-2-methyl-1-[4-[2-[(1S)-2-methyl-1-(methylamino)propyl]-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;propane is sourced from PubChem (CID 91521893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).