(1S,5R)-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

C31H30Cl3F3N4O3S — CID 11549359

IUPAC(1S,5R)-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
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C4CC4)[C@@H]4CNC[C@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C31H30Cl3F3N4O3S/c1-16-9-22(32)28(23(33)10-16)43-7-8-44-30-39-14-25(45-30)20-11-18-12-38-13-24(40-18)26(20)29(42)41(19-5-6-19)15-17-3-2-4-21(27(17)34)31(35,36)37/h2-4,9-10,14,18-19,24,38,40H,5-8,11-13,15H2,1H3/t18-,24-/m0/s1
InChIKeyLWHKYLIFFMQNSN-UUOWRZLLSA-N
MW702.03 g/mol
LogP7.17
Rot. Bonds10

About (1S,5R)-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

(1S,5R)-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 11549359) has the molecular formula C31H30Cl3F3N4O3S and a molecular weight of 702.03 g/mol. Its IUPAC name is (1S,5R)-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(1S,5R)-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 CID11549359
Molecular FormulaC31H30Cl3F3N4O3S
Molecular Weight702.03 g/mol
Exact Mass700.11
IUPAC Name(1S,5R)-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
SMILESCc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C4CC4)[C@@H]4CNC[C@H](C3)N4)s2)c(Cl)c1
InChIInChI=1S/C31H30Cl3F3N4O3S/c1-16-9-22(32)28(23(33)10-16)43-7-8-44-30-39-14-25(45-30)20-11-18-12-38-13-24(40-18)26(20)29(42)41(19-5-6-19)15-17-3-2-4-21(27(17)34)31(35,36)37/h2-4,9-10,14,18-19,24,38,40H,5-8,11-13,15H2,1H3/t18-,24-/m0/s1
InChIKeyLWHKYLIFFMQNSN-UUOWRZLLSA-N
XLogP7.17
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.03
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,5R)-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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-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 (1S,5R)-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 11549359) is (1S,5R)-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 (1S,5R)-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 (1S,5R)-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 Cc1cc(Cl)c(OCCOc2ncc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4Cl)C4CC4)[C@@H]4CNC[C@H](C3)N4)s2)c(Cl)c1.
What is the InChIKey of (1S,5R)-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 LWHKYLIFFMQNSN-UUOWRZLLSA-N. The full InChI is InChI=1S/C31H30Cl3F3N4O3S/c1-16-9-22(32)28(23(33)10-16)43-7-8-44-30-39-14-25(45-30)20-11-18-12-38-13-24(40-18)26(20)29(42)41(19-5-6-19)15-17-3-2-4-21(27(17)34)31(35,36)37/h2-4,9-10,14,18-19,24,38,40H,5-8,11-13,15H2,1H3/t18-,24-/m0/s1.
What are the key properties of (1S,5R)-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?
(1S,5R)-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 702.03 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-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 11549359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).