N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

C38H43F2N5O3S — CID 58728779

IUPACN-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2F)CC1
InChIInChI=1S/C38H43F2N5O3S/c1-25-41-35-7-2-3-8-36(35)45(25)31-22-29-11-12-30(23-31)44(29)20-17-38(26-5-4-6-27(39)21-26)15-18-43(19-16-38)37(46)33-24-32(13-14-34(33)40)49(47,48)42-28-9-10-28/h2-8,13-14,21,24,28-31,42H,9-12,15-20,22-23H2,1H3/t29-,30+,31?
InChIKeyQMGCFQLHPOBVPF-BETPUDKTSA-N
MW687.86 g/mol
LogP6.50
Rot. Bonds9

About N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide

N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (PubChem CID 58728779) has the molecular formula C38H43F2N5O3S and a molecular weight of 687.86 g/mol. Its IUPAC name is N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
PubChem CID58728779
Molecular FormulaC38H43F2N5O3S
Molecular Weight687.86 g/mol
Exact Mass687.31
IUPAC NameN-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2F)CC1
InChIInChI=1S/C38H43F2N5O3S/c1-25-41-35-7-2-3-8-36(35)45(25)31-22-29-11-12-30(23-31)44(29)20-17-38(26-5-4-6-27(39)21-26)15-18-43(19-16-38)37(46)33-24-32(13-14-34(33)40)49(47,48)42-28-9-10-28/h2-8,13-14,21,24,28-31,42H,9-12,15-20,22-23H2,1H3/t29-,30+,31?
InChIKeyQMGCFQLHPOBVPF-BETPUDKTSA-N
XLogP6.50
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.86
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide with MolForge

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Related Compounds

2-chloro-N-cyclopropyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 58727946
N-[2,4-difluoro-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 54584296
4-fluoro-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]-N-propylbenzenesulfonamide
CID 58728421
N-tert-butyl-2-chloro-4-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide
CID 58727766
N-cyclopentyl-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-2,4-dimethylbenzenesulfonamide
CID 10439903
4-chloro-N-methoxy-3-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-(3-methylphenyl)piperidine-1-carbonyl]benzenesulfonamide
CID 58728591
3,4-difluoro-5-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzenesulfonamide
CID 58728380
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide
CID 58727779
1,1,1-trifluoro-N-[2-fluoro-4-[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 58728280
2,4-dichloro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide
CID 58727918
N-cyclopropyl-2-[4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidine-1-carbonyl]benzamide
CID 58727742
N-cyclopropyl-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-3,3-dimethyl-5-oxopentanamide
CID 58728729

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide (CID 58728779) is N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is Cc1nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(=O)c2cc(S(=O)(=O)NC3CC3)ccc2F)CC1.
What is the InChIKey of N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
The InChIKey is QMGCFQLHPOBVPF-BETPUDKTSA-N. The full InChI is InChI=1S/C38H43F2N5O3S/c1-25-41-35-7-2-3-8-36(35)45(25)31-22-29-11-12-30(23-31)44(29)20-17-38(26-5-4-6-27(39)21-26)15-18-43(19-16-38)37(46)33-24-32(13-14-34(33)40)49(47,48)42-28-9-10-28/h2-8,13-14,21,24,28-31,42H,9-12,15-20,22-23H2,1H3/t29-,30+,31?.
What are the key properties of N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide?
N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide has a molecular weight of 687.86 g/mol, XLogP of 6.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-fluoro-3-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 58728779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).