(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H32Cl3F3N4O4S — CID 11643433

IUPAC(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C33H32Cl3F3N4O4S/c1-17-10-24(34)30(25(35)11-17)46-8-9-47-32-40-13-27(48-32)22-12-20-15-42(18(2)44)16-26(41-20)28(22)31(45)43(21-6-7-21)14-19-4-3-5-23(29(19)36)33(37,38)39/h3-5,10-11,13,20-21,26,41H,6-9,12,14-16H2,1-2H3/t20-,26-/m1/s1
InChIKeyGLAUDMLCQBXUTI-FQRUVTKNSA-N
MW744.06 g/mol
LogP7.43
Rot. Bonds10

About (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11643433) has the molecular formula C33H32Cl3F3N4O4S and a molecular weight of 744.06 g/mol. Its IUPAC name is (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11643433
Molecular FormulaC33H32Cl3F3N4O4S
Molecular Weight744.06 g/mol
Exact Mass742.12
IUPAC Name(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCC(=O)N1C[C@H]2CC(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C3CC3)[C@@H](C1)N2
InChIInChI=1S/C33H32Cl3F3N4O4S/c1-17-10-24(34)30(25(35)11-17)46-8-9-47-32-40-13-27(48-32)22-12-20-15-42(18(2)44)16-26(41-20)28(22)31(45)43(21-6-7-21)14-19-4-3-5-23(29(19)36)33(37,38)39/h3-5,10-11,13,20-21,26,41H,6-9,12,14-16H2,1-2H3/t20-,26-/m1/s1
InChIKeyGLAUDMLCQBXUTI-FQRUVTKNSA-N
XLogP7.43
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.06
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide 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 (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11643433) is (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is CC(=O)N1C[C@H]2CC(c3cnc(OCCOc4c(Cl)cc(C)cc4Cl)s3)=C(C(=O)N(Cc3cccc(C(F)(F)F)c3Cl)C3CC3)[C@@H](C1)N2.
What is the InChIKey of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is GLAUDMLCQBXUTI-FQRUVTKNSA-N. The full InChI is InChI=1S/C33H32Cl3F3N4O4S/c1-17-10-24(34)30(25(35)11-17)46-8-9-47-32-40-13-27(48-32)22-12-20-15-42(18(2)44)16-26(41-20)28(22)31(45)43(21-6-7-21)14-19-4-3-5-23(29(19)36)33(37,38)39/h3-5,10-11,13,20-21,26,41H,6-9,12,14-16H2,1-2H3/t20-,26-/m1/s1.
What are the key properties of (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 744.06 g/mol, XLogP of 7.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-acetyl-N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11643433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).