(1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

C33H31Cl3F2N2O4S — CID 142678623

About (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142678623) has the molecular formula C33H31Cl3F2N2O4S and a molecular weight of 696.04 g/mol. Its IUPAC name is (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
• PubChem CID: 142678623
• Molecular Formula: C33H31Cl3F2N2O4S
• Molecular Weight: 696.04 g/mol
• Exact Mass: 694.10
• IUPAC Name: (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide
• SMILES: O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CS(=O)(=O)C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1
• InChI: InChI=1S/C33H31Cl3F2N2O4S/c34-25-5-1-4-21(30(25)35)16-40(23-10-11-23)33(41)29-24(15-22-17-45(42,43)18-28(29)39-22)20-8-6-19(7-9-20)3-2-14-44-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39H,2-3,10-11,14-18H2/t22-,28-/m1/s1
• InChIKey: ULNCEZPLMLOWSM-SKCUWOTOSA-N
• XLogP: 7.04
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.04
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The IUPAC name of (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142678623) is (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide.

What is the SMILES notation for (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The canonical SMILES for (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CS(=O)(=O)C[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1.

What is the InChIKey of (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

The InChIKey is ULNCEZPLMLOWSM-SKCUWOTOSA-N. The full InChI is InChI=1S/C33H31Cl3F2N2O4S/c34-25-5-1-4-21(30(25)35)16-40(23-10-11-23)33(41)29-24(15-22-17-45(42,43)18-28(29)39-22)20-8-6-19(7-9-20)3-2-14-44-32-27(38)13-12-26(37)31(32)36/h1,4-9,12-13,22-23,28,39H,2-3,10-11,14-18H2/t22-,28-/m1/s1.

What are the key properties of (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide?

(1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 696.04 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-7-[4-[3-(2-chloro-3,6-difluorophenoxy)propyl]phenyl]-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-3,3-dioxo-3λ6-thia-9-azabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 142678623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).