1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)

C29H34ClF6N5O7 — CID 11262613

About 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)

1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 11262613) has the molecular formula C29H34ClF6N5O7 and a molecular weight of 714.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 11262613
• Molecular Formula: C29H34ClF6N5O7
• Molecular Weight: 714.06 g/mol
• Exact Mass: 713.21
• IUPAC Name: 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN1CCN(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)c3ccc(O)cc3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H32ClN5O3.2C2HF3O2/c1-29-14-16-30(17-15-29)21-10-12-31(13-11-21)24(33)23(18-2-8-22(32)9-3-18)28-25(34)27-20-6-4-19(26)5-7-20;2*3-2(4,5)1(6)7/h2-9,21,23,32H,10-17H2,1H3,(H2,27,28,34);2*(H,6,7)/t23-;;/m1../s1
• InChIKey: YEGIAVFRWVOSDX-MQWQBNKOSA-N
• XLogP: 4.41
• TPSA: 162.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.06
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 11262613) is 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid) is CN1CCN(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)c3ccc(O)cc3)CC2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YEGIAVFRWVOSDX-MQWQBNKOSA-N. The full InChI is InChI=1S/C25H32ClN5O3.2C2HF3O2/c1-29-14-16-30(17-15-29)21-10-12-31(13-11-21)24(33)23(18-2-8-22(32)9-3-18)28-25(34)27-20-6-4-19(26)5-7-20;2*3-2(4,5)1(6)7/h2-9,21,23,32H,10-17H2,1H3,(H2,27,28,34);2*(H,6,7)/t23-;;/m1../s1.

What are the key properties of 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid)?

1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 714.06 g/mol, XLogP of 4.41, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-3-[(1R)-1-(4-hydroxyphenyl)-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxoethyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 11262613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).