1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea

C34H40F4N4O3 — CID 162580950

IUPAC1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(CC2CC3CCC(C2)N3CC2=CC=C(C(F)(F)F)CC2)c2ccc(N3CCOCC3)c(F)c2)cc1
InChIInChI=1S/C34H40F4N4O3/c1-44-30-11-6-26(7-12-30)39-33(43)42(29-10-13-32(31(35)20-29)40-14-16-45-17-15-40)22-24-18-27-8-9-28(19-24)41(27)21-23-2-4-25(5-3-23)34(36,37)38/h2,4,6-7,10-13,20,24,27-28H,3,5,8-9,14-19,21-22H2,1H3,(H,39,43)
InChIKeyCNANNQSLPVKIPH-UHFFFAOYSA-N
MW628.71 g/mol
LogP7.16
Rot. Bonds8

About 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea

1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea (PubChem CID 162580950) has the molecular formula C34H40F4N4O3 and a molecular weight of 628.71 g/mol. Its IUPAC name is 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea
PubChem CID162580950
Molecular FormulaC34H40F4N4O3
Molecular Weight628.71 g/mol
Exact Mass628.30
IUPAC Name1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea
SMILESCOc1ccc(NC(=O)N(CC2CC3CCC(C2)N3CC2=CC=C(C(F)(F)F)CC2)c2ccc(N3CCOCC3)c(F)c2)cc1
InChIInChI=1S/C34H40F4N4O3/c1-44-30-11-6-26(7-12-30)39-33(43)42(29-10-13-32(31(35)20-29)40-14-16-45-17-15-40)22-24-18-27-8-9-28(19-24)41(27)21-23-2-4-25(5-3-23)34(36,37)38/h2,4,6-7,10-13,20,24,27-28H,3,5,8-9,14-19,21-22H2,1H3,(H,39,43)
InChIKeyCNANNQSLPVKIPH-UHFFFAOYSA-N
XLogP7.16
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.71
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea?
The IUPAC name of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea (CID 162580950) is 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea?
The canonical SMILES for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea is COc1ccc(NC(=O)N(CC2CC3CCC(C2)N3CC2=CC=C(C(F)(F)F)CC2)c2ccc(N3CCOCC3)c(F)c2)cc1.
What is the InChIKey of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea?
The InChIKey is CNANNQSLPVKIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F4N4O3/c1-44-30-11-6-26(7-12-30)39-33(43)42(29-10-13-32(31(35)20-29)40-14-16-45-17-15-40)22-24-18-27-8-9-28(19-24)41(27)21-23-2-4-25(5-3-23)34(36,37)38/h2,4,6-7,10-13,20,24,27-28H,3,5,8-9,14-19,21-22H2,1H3,(H,39,43).
What are the key properties of 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea?
1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea has a molecular weight of 628.71 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-morpholin-4-ylphenyl)-3-(4-methoxyphenyl)-1-[[8-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]urea is sourced from PubChem (CID 162580950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).