N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide

C34H37F3N4O5S — CID 66940176

IUPACN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C34H37F3N4O5S/c1-22-7-9-25(10-8-22)47(45,46)40(14-4-15-41-33(43)26-5-2-3-6-27(26)34(41)44)18-13-32(42)39-16-11-23(12-17-39)31(38)20-24-19-29(36)30(37)21-28(24)35/h2-3,5-10,19,21,23,31H,4,11-18,20,38H2,1H3/t31-/m1/s1
InChIKeyAMPSIFYSZBRUNB-WJOKGBTCSA-N
MW670.75 g/mol
LogP4.29
Rot. Bonds12

About N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide

N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide (PubChem CID 66940176) has the molecular formula C34H37F3N4O5S and a molecular weight of 670.75 g/mol. Its IUPAC name is N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
PubChem CID66940176
Molecular FormulaC34H37F3N4O5S
Molecular Weight670.75 g/mol
Exact Mass670.24
IUPAC NameN-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1
InChIInChI=1S/C34H37F3N4O5S/c1-22-7-9-25(10-8-22)47(45,46)40(14-4-15-41-33(43)26-5-2-3-6-27(26)34(41)44)18-13-32(42)39-16-11-23(12-17-39)31(38)20-24-19-29(36)30(37)21-28(24)35/h2-3,5-10,19,21,23,31H,4,11-18,20,38H2,1H3/t31-/m1/s1
InChIKeyAMPSIFYSZBRUNB-WJOKGBTCSA-N
XLogP4.29
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.75
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide (CID 66940176) is N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCCN2C(=O)c3ccccc3C2=O)CCC(=O)N2CCC([C@H](N)Cc3cc(F)c(F)cc3F)CC2)cc1.
What is the InChIKey of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide?
The InChIKey is AMPSIFYSZBRUNB-WJOKGBTCSA-N. The full InChI is InChI=1S/C34H37F3N4O5S/c1-22-7-9-25(10-8-22)47(45,46)40(14-4-15-41-33(43)26-5-2-3-6-27(26)34(41)44)18-13-32(42)39-16-11-23(12-17-39)31(38)20-24-19-29(36)30(37)21-28(24)35/h2-3,5-10,19,21,23,31H,4,11-18,20,38H2,1H3/t31-/m1/s1.
What are the key properties of N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide?
N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide has a molecular weight of 670.75 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]-N-[3-(1,3-dioxoisoindol-2-yl)propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 66940176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).