2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide

C36H39ClF3N5O3S — CID 54584066

IUPAC2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C36H39ClF3N5O3S/c1-23-42-31-4-2-3-5-32(31)45(23)29-21-27-11-12-28(22-29)44(27)19-16-35(25-7-9-26(10-8-25)36(38,39)40)14-17-43(18-15-35)34(46)24-6-13-30(37)33(20-24)49(41,47)48/h2-10,13,20,27-29H,11-12,14-19,21-22H2,1H3,(H2,41,47,48)
InChIKeyLSEYGFKZVFFFCR-UHFFFAOYSA-N
MW714.25 g/mol
LogP7.10
Rot. Bonds7

About 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide

2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 54584066) has the molecular formula C36H39ClF3N5O3S and a molecular weight of 714.25 g/mol. Its IUPAC name is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID54584066
Molecular FormulaC36H39ClF3N5O3S
Molecular Weight714.25 g/mol
Exact Mass713.24
IUPAC Name2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1
InChIInChI=1S/C36H39ClF3N5O3S/c1-23-42-31-4-2-3-5-32(31)45(23)29-21-27-11-12-28(22-29)44(27)19-16-35(25-7-9-26(10-8-25)36(38,39)40)14-17-43(18-15-35)34(46)24-6-13-30(37)33(20-24)49(41,47)48/h2-10,13,20,27-29H,11-12,14-19,21-22H2,1H3,(H2,41,47,48)
InChIKeyLSEYGFKZVFFFCR-UHFFFAOYSA-N
XLogP7.10
TPSA101.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.25
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide (CID 54584066) is 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccc(C(F)(F)F)cc2)CCN(C(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)CC1.
What is the InChIKey of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is LSEYGFKZVFFFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClF3N5O3S/c1-23-42-31-4-2-3-5-32(31)45(23)29-21-27-11-12-28(22-29)44(27)19-16-35(25-7-9-26(10-8-25)36(38,39)40)14-17-43(18-15-35)34(46)24-6-13-30(37)33(20-24)49(41,47)48/h2-10,13,20,27-29H,11-12,14-19,21-22H2,1H3,(H2,41,47,48).
What are the key properties of 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide?
2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 714.25 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 54584066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).