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

C27H29F6N5O7 — CID 117076665

IUPAC1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3.2C2HF3O2/c29-23(24-15-18-4-2-1-3-5-18)27-21-7-6-19(20-16-25-26-17-20)14-22(21)31-13-10-28-8-11-30-12-9-28;2*3-2(4,5)1(6)7/h1-7,14,16-17H,8-13,15H2,(H,25,26)(H2,24,27,29);2*(H,6,7)
InChIKeyJJYHBJBXDVVFGT-UHFFFAOYSA-N
MW649.55 g/mol
LogP4.38
Rot. Bonds8

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

1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117076665) has the molecular formula C27H29F6N5O7 and a molecular weight of 649.55 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID117076665
Molecular FormulaC27H29F6N5O7
Molecular Weight649.55 g/mol
Exact Mass649.20
IUPAC Name1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(NCc1ccccc1)Nc1ccc(-c2cn[nH]c2)cc1OCCN1CCOCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H27N5O3.2C2HF3O2/c29-23(24-15-18-4-2-1-3-5-18)27-21-7-6-19(20-16-25-26-17-20)14-22(21)31-13-10-28-8-11-30-12-9-28;2*3-2(4,5)1(6)7/h1-7,14,16-17H,8-13,15H2,(H,25,26)(H2,24,27,29);2*(H,6,7)
InChIKeyJJYHBJBXDVVFGT-UHFFFAOYSA-N
XLogP4.38
TPSA166.11 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.55
LogP ≤ 54.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-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-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117076665) is 1-benzyl-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-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-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is O=C(NCc1ccccc1)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-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JJYHBJBXDVVFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3.2C2HF3O2/c29-23(24-15-18-4-2-1-3-5-18)27-21-7-6-19(20-16-25-26-17-20)14-22(21)31-13-10-28-8-11-30-12-9-28;2*3-2(4,5)1(6)7/h1-7,14,16-17H,8-13,15H2,(H,25,26)(H2,24,27,29);2*(H,6,7).
What are the key properties of 1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 649.55 g/mol, XLogP of 4.38, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117076665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).