N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide

C34H41F3N2O4S — CID 22982736

IUPACN-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H41F3N2O4S/c1-38(44(41,42)31-16-14-30(15-17-31)43-34(35,36)37)29-23-28(32(24-29)27-12-6-3-7-13-27)25-39-21-19-33(40,20-22-39)18-8-11-26-9-4-2-5-10-26/h2-7,9-10,12-17,28-29,32,40H,8,11,18-25H2,1H3
InChIKeyRZJVICRFIQNEGD-UHFFFAOYSA-N
MW630.77 g/mol
LogP6.62
Rot. Bonds11

About N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 22982736) has the molecular formula C34H41F3N2O4S and a molecular weight of 630.77 g/mol. Its IUPAC name is N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID22982736
Molecular FormulaC34H41F3N2O4S
Molecular Weight630.77 g/mol
Exact Mass630.27
IUPAC NameN-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide
SMILESCN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C34H41F3N2O4S/c1-38(44(41,42)31-16-14-30(15-17-31)43-34(35,36)37)29-23-28(32(24-29)27-12-6-3-7-13-27)25-39-21-19-33(40,20-22-39)18-8-11-26-9-4-2-5-10-26/h2-7,9-10,12-17,28-29,32,40H,8,11,18-25H2,1H3
InChIKeyRZJVICRFIQNEGD-UHFFFAOYSA-N
XLogP6.62
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide
CID 22982699
N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 91356325
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
N-[(3S,4S)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzamide;3-fluoro-N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide;N-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylbenzenesulfonamide;N-[(3S,4S)-3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylmethanesulfonamide;N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 162144967
N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]benzamide
CID 22982753
tert-butyl N-methyl-N-[3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 22982761
N-benzyl-N-cyclopropyl-4-(trifluoromethoxy)benzenesulfonamide
CID 24663515
N-methyl-N-[(1R,3S,4S)-3-phenyl-4-[[4-[propyl(pyrimidin-2-yl)amino]piperidin-1-yl]methyl]cyclopentyl]benzenesulfonamide
CID 70032518
benzyl N-[(3S,4S)-3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methylcarbamate;benzyl N-methyl-N-[(3S,4S)-3-phenyl-4-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 90747890
1-methyl-4-(3-phenylpropyl)piperidin-4-ol
CID 65146368
1,1-dimethyl-3-[4-phenyl-1-[[(1R,2S)-2-phenylcyclopropyl]methyl]piperidin-4-yl]urea
CID 67422842
1-[(5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-ol
CID 22628406

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide (CID 22982736) is N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is CN(C1CC(CN2CCC(O)(CCCc3ccccc3)CC2)C(c2ccccc2)C1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is RZJVICRFIQNEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41F3N2O4S/c1-38(44(41,42)31-16-14-30(15-17-31)43-34(35,36)37)29-23-28(32(24-29)27-12-6-3-7-13-27)25-39-21-19-33(40,20-22-39)18-8-11-26-9-4-2-5-10-26/h2-7,9-10,12-17,28-29,32,40H,8,11,18-25H2,1H3.
What are the key properties of N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 630.77 g/mol, XLogP of 6.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-hydroxy-4-(3-phenylpropyl)piperidin-1-yl]methyl]-4-phenylcyclopentyl]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 22982736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).