(3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one

C31H39ClF4N4O3S — CID 158477530

About (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one

(3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 158477530) has the molecular formula C31H39ClF4N4O3S and a molecular weight of 659.19 g/mol. Its IUPAC name is (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

• Compound Name: (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one
• PubChem CID: 158477530
• Molecular Formula: C31H39ClF4N4O3S
• Molecular Weight: 659.19 g/mol
• Exact Mass: 658.24
• IUPAC Name: (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one
• SMILES: N[C@H](C(=O)C[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C31H39ClF4N4O3S/c32-26-10-8-21(13-27(26)33)29(22-12-23(16-38-15-22)31(34,35)36)30(37)28(41)14-20-5-2-1-4-19(20)7-9-25-17-39-24-6-3-11-44(42,43)40(25)18-24/h8,10,12-13,15-16,19-20,24-25,29-30,39H,1-7,9,11,14,17-18,37H2/t19-,20-,24-,25+,29+,30-/m1/s1
• InChIKey: HHCSEZQSLGFMQZ-MDNBOOTISA-N
• XLogP: 5.66
• TPSA: 105.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.19
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one?

The IUPAC name of (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 158477530) is (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one.

What is the SMILES notation for (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one?

The canonical SMILES for (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one is N[C@H](C(=O)C[C@H]1CCCC[C@@H]1CC[C@H]1CN[C@@H]2CCCS(=O)(=O)N1C2)[C@H](c1cncc(C(F)(F)F)c1)c1ccc(Cl)c(F)c1.

What is the InChIKey of (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one?

The InChIKey is HHCSEZQSLGFMQZ-MDNBOOTISA-N. The full InChI is InChI=1S/C31H39ClF4N4O3S/c32-26-10-8-21(13-27(26)33)29(22-12-23(16-38-15-22)31(34,35)36)30(37)28(41)14-20-5-2-1-4-19(20)7-9-25-17-39-24-6-3-11-44(42,43)40(25)18-24/h8,10,12-13,15-16,19-20,24-25,29-30,39H,1-7,9,11,14,17-18,37H2/t19-,20-,24-,25+,29+,30-/m1/s1.

What are the key properties of (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one?

(3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 659.19 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)-1-[(1R,2R)-2-[2-[(6R,9S)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]cyclohexyl]-4-[5-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 158477530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).