tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

C54H71F3N6O8S — CID 160614400

About tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one

tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (PubChem CID 160614400) has the molecular formula C54H71F3N6O8S and a molecular weight of 1021.26 g/mol. Its IUPAC name is tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• PubChem CID: 160614400
• Molecular Formula: C54H71F3N6O8S
• Molecular Weight: 1021.26 g/mol
• Exact Mass: 1020.50
• IUPAC Name: tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one
• SMILES: CC(C)(C)OC(=O)N1CCC(C(O)CN2CCC(c3c[nH]c4ccc(NS(C)(=O)=O)cc34)CC2)CC1.COc1ccc(C2CCN(CC(=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cc1
• InChI: InChI=1S/C28H31F3N2O3.C26H40N4O5S/c1-36-23-5-3-20(4-6-23)21-8-12-32(13-9-21)18-26(34)22-10-14-33(15-11-22)27(35)7-2-19-16-24(29)28(31)25(30)17-19;1-26(2,3)35-25(32)30-13-9-19(10-14-30)24(31)17-29-11-7-18(8-12-29)22-16-27-23-6-5-20(15-21(22)23)28-36(4,33)34/h2-7,16-17,21-22H,8-15,18H2,1H3;5-6,15-16,18-19,24,27-28,31H,7-14,17H2,1-4H3/b7-2+
• InChIKey: RFXAGIBRWYTHLH-NIBQXPITSA-N
• XLogP: 8.54
• TPSA: 164.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.26
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The IUPAC name of tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one (CID 160614400) is tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one.

What is the SMILES notation for tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The canonical SMILES for tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is CC(C)(C)OC(=O)N1CCC(C(O)CN2CCC(c3c[nH]c4ccc(NS(C)(=O)=O)cc34)CC2)CC1.COc1ccc(C2CCN(CC(=O)C3CCN(C(=O)/C=C/c4cc(F)c(F)c(F)c4)CC3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

The InChIKey is RFXAGIBRWYTHLH-NIBQXPITSA-N. The full InChI is InChI=1S/C28H31F3N2O3.C26H40N4O5S/c1-36-23-5-3-20(4-6-23)21-8-12-32(13-9-21)18-26(34)22-10-14-33(15-11-22)27(35)7-2-19-16-24(29)28(31)25(30)17-19;1-26(2,3)35-25(32)30-13-9-19(10-14-30)24(31)17-29-11-7-18(8-12-29)22-16-27-23-6-5-20(15-21(22)23)28-36(4,33)34/h2-7,16-17,21-22H,8-15,18H2,1H3;5-6,15-16,18-19,24,27-28,31H,7-14,17H2,1-4H3/b7-2+;.

What are the key properties of tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one?

tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one has a molecular weight of 1021.26 g/mol, XLogP of 8.54, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-hydroxy-2-[4-[5-(methanesulfonamido)-1H-indol-3-yl]piperidin-1-yl]ethyl]piperidine-1-carboxylate;(E)-1-[4-[2-[4-(4-methoxyphenyl)piperidin-1-yl]acetyl]piperidin-1-yl]-3-(3,4,5-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 160614400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).