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

C32H33Cl2F3N4O3S — CID 11563801

IUPAC(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N4O3S/c1-17-10-24(33)29(25(34)11-17)43-8-9-44-31-39-15-27(45-31)22-12-20-13-38-14-26(40-20)28(22)30(42)41(21-6-7-21)16-19-4-3-5-23(18(19)2)32(35,36)37/h3-5,10-11,15,20-21,26,38,40H,6-9,12-14,16H2,1-2H3/t20-,26-/m1/s1
InChIKeyYBGLIOGZWOSESX-FQRUVTKNSA-N
MW681.61 g/mol
LogP6.82
Rot. Bonds10

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

(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 11563801) has the molecular formula C32H33Cl2F3N4O3S and a molecular weight of 681.61 g/mol. Its IUPAC name is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID11563801
Molecular FormulaC32H33Cl2F3N4O3S
Molecular Weight681.61 g/mol
Exact Mass680.16
IUPAC Name(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C32H33Cl2F3N4O3S/c1-17-10-24(33)29(25(34)11-17)43-8-9-44-31-39-15-27(45-31)22-12-20-13-38-14-26(40-20)28(22)30(42)41(21-6-7-21)16-19-4-3-5-23(18(19)2)32(35,36)37/h3-5,10-11,15,20-21,26,38,40H,6-9,12-14,16H2,1-2H3/t20-,26-/m1/s1
InChIKeyYBGLIOGZWOSESX-FQRUVTKNSA-N
XLogP6.82
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.61
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 11563801) is (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4C)C4CC4)[C@H]4CNC[C@@H](C3)N4)s2)c(Cl)c1.
What is the InChIKey of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is YBGLIOGZWOSESX-FQRUVTKNSA-N. The full InChI is InChI=1S/C32H33Cl2F3N4O3S/c1-17-10-24(33)29(25(34)11-17)43-8-9-44-31-39-15-27(45-31)22-12-20-13-38-14-26(40-20)28(22)30(42)41(21-6-7-21)16-19-4-3-5-23(18(19)2)32(35,36)37/h3-5,10-11,15,20-21,26,38,40H,6-9,12-14,16H2,1-2H3/t20-,26-/m1/s1.
What are the key properties of (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 681.61 g/mol, XLogP of 6.82, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-N-cyclopropyl-7-[2-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]-1,3-thiazol-5-yl]-N-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 11563801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).