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

C28H31F6N5O7 — CID 117077019

IUPAC1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.2C2HF3O2/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21;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)
InChIKeyUNQZGDPTVWJNMS-UHFFFAOYSA-N
MW663.57 g/mol
LogP4.72
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117077019) has the molecular formula C28H31F6N5O7 and a molecular weight of 663.57 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
PubChem CID117077019
Molecular FormulaC28H31F6N5O7
Molecular Weight663.57 g/mol
Exact Mass663.21
IUPAC Name1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N5O3.2C2HF3O2/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21;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)
InChIKeyUNQZGDPTVWJNMS-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-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) (CID 117077019) is 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is COc1cccc(CN(CCN2CCOCC2)C(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is UNQZGDPTVWJNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3.2C2HF3O2/c1-31-23-4-2-3-19(15-23)18-29(10-9-28-11-13-32-14-12-28)24(30)27-22-7-5-20(6-8-22)21-16-25-26-17-21;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-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid)?
1-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[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-[(3-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-[4-(1H-pyrazol-4-yl)phenyl]urea;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117077019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).