3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid

C35H52F3N5O3 — CID 44534995

IUPAC3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)NC3CCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H51N5O.C2HF3O2/c1-27(2)24-34-25-28-10-7-12-30(22-28)31-13-8-11-29(23-31)26-38(33(39)35-32-14-5-4-6-15-32)17-9-16-37-20-18-36(3)19-21-37;3-2(4,5)1(6)7/h7-8,10-13,22-23,27,32,34H,4-6,9,14-21,24-26H2,1-3H3,(H,35,39);(H,6,7)
InChIKeyDRPHYEYLKHVQKP-UHFFFAOYSA-N
MW647.83 g/mol
LogP6.21
Rot. Bonds12

About 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid

3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44534995) has the molecular formula C35H52F3N5O3 and a molecular weight of 647.83 g/mol. Its IUPAC name is 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44534995
Molecular FormulaC35H52F3N5O3
Molecular Weight647.83 g/mol
Exact Mass647.40
IUPAC Name3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)NC3CCCCC3)c2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C33H51N5O.C2HF3O2/c1-27(2)24-34-25-28-10-7-12-30(22-28)31-13-8-11-29(23-31)26-38(33(39)35-32-14-5-4-6-15-32)17-9-16-37-20-18-36(3)19-21-37;3-2(4,5)1(6)7/h7-8,10-13,22-23,27,32,34H,4-6,9,14-21,24-26H2,1-3H3,(H,35,39);(H,6,7)
InChIKeyDRPHYEYLKHVQKP-UHFFFAOYSA-N
XLogP6.21
TPSA88.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.83
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid (CID 44534995) is 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is CC(C)CNCc1cccc(-c2cccc(CN(CCCN3CCN(C)CC3)C(=O)NC3CCCCC3)c2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is DRPHYEYLKHVQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O.C2HF3O2/c1-27(2)24-34-25-28-10-7-12-30(22-28)31-13-8-11-29(23-31)26-38(33(39)35-32-14-5-4-6-15-32)17-9-16-37-20-18-36(3)19-21-37;3-2(4,5)1(6)7/h7-8,10-13,22-23,27,32,34H,4-6,9,14-21,24-26H2,1-3H3,(H,35,39);(H,6,7).
What are the key properties of 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid?
3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 647.83 g/mol, XLogP of 6.21, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[3-(4-methylpiperazin-1-yl)propyl]-1-[[3-[3-[(2-methylpropylamino)methyl]phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44534995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).