N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate

C69H65Cl2F3N12O9S2 — CID 160331155

IUPACN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl.C1CC(CN(C1)C(=O)C2=CC=C(C=C2)NC(=O)C(F)(F)F)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl
InChIInChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41)
InChIKeyPWSOGGQGHAMUHA-UHFFFAOYSA-N
MW1398.40 g/mol
LogP—
Rot. Bonds18

About N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate

N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate (PubChem CID 160331155) has the molecular formula C69H65Cl2F3N12O9S2 and a molecular weight of 1398.40 g/mol. Its IUPAC name is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate.

Molecular Properties

Compound NameN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
PubChem CID160331155
Molecular FormulaC69H65Cl2F3N12O9S2
Molecular Weight1398.40 g/mol
Exact Mass1396.38
IUPAC NameN-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl.C1CC(CN(C1)C(=O)C2=CC=C(C=C2)NC(=O)C(F)(F)F)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl
InChIInChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41)
InChIKeyPWSOGGQGHAMUHA-UHFFFAOYSA-N
XLogP—
TPSA279.00 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms97
Complexity2460

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001398.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Analyze N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?
The IUPAC name of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate (CID 160331155) is N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate.
What is the SMILES notation for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?
The canonical SMILES for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate is CC(C)(C)OC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl.C1CC(CN(C1)C(=O)C2=CC=C(C=C2)NC(=O)C(F)(F)F)CNC3=NC=C(C(=N3)C4=CN(C5=CC=CC=C54)S(=O)(=O)C6=CC=CC=C6)Cl.
What is the InChIKey of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?
The InChIKey is PWSOGGQGHAMUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN6O5S.C33H28ClF3N6O4S/c1-36(2,3)48-35(45)40-26-17-15-25(16-18-26)33(44)42-19-9-10-24(22-42)20-38-34-39-21-30(37)32(41-34)29-23-43(31-14-8-7-13-28(29)31)49(46,47)27-11-5-4-6-12-27;34-27-18-39-32(41-29(27)26-20-43(28-11-5-4-10-25(26)28)48(46,47)24-8-2-1-3-9-24)38-17-21-7-6-16-42(19-21)30(44)22-12-14-23(15-13-22)40-31(45)33(35,36)37/h4-8,11-18,21,23-24H,9-10,19-20,22H2,1-3H3,(H,40,45)(H,38,39,41);1-5,8-15,18,20-21H,6-7,16-17,19H2,(H,40,45)(H,38,39,41).
What are the key properties of N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate?
N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate has a molecular weight of 1398.40 g/mol, XLogP of not available, 18 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide;tert-butyl N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]carbamate is sourced from PubChem (CID 160331155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).