N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C36H40ClF2N5O3S — CID 54584957

IUPACN-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1
InChIInChI=1S/C36H40ClF2N5O3S/c1-23-40-32-8-3-4-9-34(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-33(41-48(2,46)47)31(39)22-30(29)37/h3-9,18,21-22,26-28,41H,10-17,19-20H2,1-2H3
InChIKeyKLCGXTOUCTZGOO-UHFFFAOYSA-N
MW696.26 g/mol
LogP7.08
Rot. Bonds8

About N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 54584957) has the molecular formula C36H40ClF2N5O3S and a molecular weight of 696.26 g/mol. Its IUPAC name is N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
PubChem CID54584957
Molecular FormulaC36H40ClF2N5O3S
Molecular Weight696.26 g/mol
Exact Mass695.25
IUPAC NameN-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide
SMILESCc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1
InChIInChI=1S/C36H40ClF2N5O3S/c1-23-40-32-8-3-4-9-34(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-33(41-48(2,46)47)31(39)22-30(29)37/h3-9,18,21-22,26-28,41H,10-17,19-20H2,1-2H3
InChIKeyKLCGXTOUCTZGOO-UHFFFAOYSA-N
XLogP7.08
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.26
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 54584957) is N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(NS(C)(=O)=O)c(F)cc2Cl)CC1.
What is the InChIKey of N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
The InChIKey is KLCGXTOUCTZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40ClF2N5O3S/c1-23-40-32-8-3-4-9-34(32)44(23)28-19-26-10-11-27(20-28)43(26)17-14-36(24-6-5-7-25(38)18-24)12-15-42(16-13-36)35(45)29-21-33(41-48(2,46)47)31(39)22-30(29)37/h3-9,18,21-22,26-28,41H,10-17,19-20H2,1-2H3.
What are the key properties of N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide?
N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 696.26 g/mol, XLogP of 7.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54584957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).