1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

C28H31F6N5O7 — CID 117077859

IUPAC1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.2C2HF3O2/c1-28(18-19-5-3-2-4-6-19)24(30)27-22-8-7-20(21-16-25-26-17-21)15-23(22)32-14-11-29-9-12-31-13-10-29;2*3-2(4,5)1(6)7/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30);2*(H,6,7)
InChIKeyDLIXFELUDDPYBX-UHFFFAOYSA-N
MW663.57 g/mol
LogP4.72
Rot. Bonds8

About 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)

1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077859) has the molecular formula C28H31F6N5O7 and a molecular weight of 663.57 g/mol. Its IUPAC name is 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077859
Molecular FormulaC28H31F6N5O7
Molecular Weight663.57 g/mol
Exact Mass663.21
IUPAC Name1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.2C2HF3O2/c1-28(18-19-5-3-2-4-6-19)24(30)27-22-8-7-20(21-16-25-26-17-21)15-23(22)32-14-11-29-9-12-31-13-10-29;2*3-2(4,5)1(6)7/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30);2*(H,6,7)
InChIKeyDLIXFELUDDPYBX-UHFFFAOYSA-N
XLogP4.72
TPSA157.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.57
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077859) is 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccccc1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DLIXFELUDDPYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.2C2HF3O2/c1-28(18-19-5-3-2-4-6-19)24(30)27-22-8-7-20(21-16-25-26-17-21)15-23(22)32-14-11-29-9-12-31-13-10-29;2*3-2(4,5)1(6)7/h2-8,15-17H,9-14,18H2,1H3,(H,25,26)(H,27,30);2*(H,6,7).
What are the key properties of 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 663.57 g/mol, XLogP of 4.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).