1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C29H28F3N7O2S — CID 58751985

IUPAC1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C29H28F3N7O2S/c30-29(31,32)21-5-3-6-22(15-21)38-28(40)36-17-19-9-11-20(12-10-19)25-18-35-27-37-23-7-4-8-24(16-23)42(33,41)14-2-1-13-34-26(25)39-27/h3-12,15-16,18,33H,1-2,13-14,17H2,(H2,36,38,40)(H2,34,35,37,39)
InChIKeyTUZQDSJASCYJTR-UHFFFAOYSA-N
MW595.65 g/mol
LogP6.84
Rot. Bonds4

About 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 58751985) has the molecular formula C29H28F3N7O2S and a molecular weight of 595.65 g/mol. Its IUPAC name is 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID58751985
Molecular FormulaC29H28F3N7O2S
Molecular Weight595.65 g/mol
Exact Mass595.20
IUPAC Name1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES[H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2
InChIInChI=1S/C29H28F3N7O2S/c30-29(31,32)21-5-3-6-22(15-21)38-28(40)36-17-19-9-11-20(12-10-19)25-18-35-27-37-23-7-4-8-24(16-23)42(33,41)14-2-1-13-34-26(25)39-27/h3-12,15-16,18,33H,1-2,13-14,17H2,(H2,36,38,40)(H2,34,35,37,39)
InChIKeyTUZQDSJASCYJTR-UHFFFAOYSA-N
XLogP6.84
TPSA131.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.65
LogP ≤ 56.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[[3-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 58752014
1-(4-chlorophenyl)-3-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]urea
CID 58752058
1-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(3-methoxyphenyl)urea
CID 58751966
1-(2,5-difluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea;1-[2-fluoro-4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea;1-(4-fluorophenyl)-3-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]urea
CID 158854560
N-[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-(2-methoxyphenyl)cyclopropane-1-carboxamide
CID 58752063
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-4-methylbenzenesulfonamide;N-[[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-4-ethylbenzenesulfonamide;N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 158690572
3-[2-[(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)amino]ethyl]-1,1-dimethylurea
CID 58752032
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)-2-fluorophenyl]-2-methyl-2-[3-(trifluoromethyl)phenyl]propanamide
CID 59663763
N-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-2-methyl-2-phenylpropanamide
CID 11635258
N-[[4-(13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-1-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 71123908
3-[4-(14,14-dioxo-14λ6-thia-2,4,8,13,20-pentazatricyclo[13.3.1.13,7]icosa-1(19),3,5,7(20),15,17-hexaen-6-yl)phenyl]-1-(4-methylphenyl)propan-1-one
CID 11692384
N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 89293315

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 58751985) is 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(CNC(=O)Nc3cccc(C(F)(F)F)c3)cc2)Nc2cccc1c2.
What is the InChIKey of 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is TUZQDSJASCYJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2S/c30-29(31,32)21-5-3-6-22(15-21)38-28(40)36-17-19-9-11-20(12-10-19)25-18-35-27-37-23-7-4-8-24(16-23)42(33,41)14-2-1-13-34-26(25)39-27/h3-12,15-16,18,33H,1-2,13-14,17H2,(H2,36,38,40)(H2,34,35,37,39).
What are the key properties of 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 595.65 g/mol, XLogP of 6.84, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(13-imino-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 58751985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).