N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)

C99H137FN12O12S4 — CID 165081558

IUPACN-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncccc2F)CC1COC1CCC(c2ccccc2)CC1.C[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/3C25H35N3O3S.C24H32FN3O3S/c2*1-19-7-6-15-26-25(19)28-16-14-24(27-32(2,29)30)22(17-28)18-31-23-12-10-21(11-13-23)20-8-4-3-5-9-20;1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30;1-32(29,30)27-23-13-15-28(24-22(25)8-5-14-26-24)16-20(23)17-31-21-11-9-19(10-12-21)18-6-3-2-4-7-18/h2*3-9,15,21-24,27H,10-14,16-18H2,1-2H3;3-10,16,21-23,27H,11-15,17-19H2,1-2H3;2-8,14,19-21,23,27H,9-13,15-17H2,1H3/t2*21?,22?,23?,24-;21?,22?,23-,25-;19?,20?,21?,23-/m0000/s1
InChIKeyVFDZIPRZNSKUEU-REBGQZAQSA-N
MW1834.52 g/mol
LogP15.42
Rot. Bonds28

About N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)

N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) (PubChem CID 165081558) has the molecular formula C99H137FN12O12S4 and a molecular weight of 1834.52 g/mol. Its IUPAC name is N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide).

Molecular Properties

Compound NameN-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)
PubChem CID165081558
Molecular FormulaC99H137FN12O12S4
Molecular Weight1834.52 g/mol
Exact Mass1832.93
IUPAC NameN-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)
SMILESCS(=O)(=O)N[C@H]1CCN(c2ncccc2F)CC1COC1CCC(c2ccccc2)CC1.C[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1
InChIInChI=1S/3C25H35N3O3S.C24H32FN3O3S/c2*1-19-7-6-15-26-25(19)28-16-14-24(27-32(2,29)30)22(17-28)18-31-23-12-10-21(11-13-23)20-8-4-3-5-9-20;1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30;1-32(29,30)27-23-13-15-28(24-22(25)8-5-14-26-24)16-20(23)17-31-21-11-9-19(10-12-21)18-6-3-2-4-7-18/h2*3-9,15,21-24,27H,10-14,16-18H2,1-2H3;3-10,16,21-23,27H,11-15,17-19H2,1-2H3;2-8,14,19-21,23,27H,9-13,15-17H2,1H3/t2*21?,22?,23?,24-;21?,22?,23-,25-;19?,20?,21?,23-/m0000/s1
InChIKeyVFDZIPRZNSKUEU-REBGQZAQSA-N
XLogP15.42
TPSA286.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001834.52
LogP ≤ 515.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)?
The IUPAC name of N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) (CID 165081558) is N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide).
What is the SMILES notation for N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)?
The canonical SMILES for N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) is CS(=O)(=O)N[C@H]1CCN(c2ncccc2F)CC1COC1CCC(c2ccccc2)CC1.C[C@@]1(COC2CCC(c3ccccc3)CC2)CN(c2ccccn2)CC[C@@H]1NS(C)(=O)=O.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1.Cc1cccnc1N1CC[C@H](NS(C)(=O)=O)C(COC2CCC(c3ccccc3)CC2)C1.
What is the InChIKey of N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)?
The InChIKey is VFDZIPRZNSKUEU-REBGQZAQSA-N. The full InChI is InChI=1S/3C25H35N3O3S.C24H32FN3O3S/c2*1-19-7-6-15-26-25(19)28-16-14-24(27-32(2,29)30)22(17-28)18-31-23-12-10-21(11-13-23)20-8-4-3-5-9-20;1-25(19-31-22-13-11-21(12-14-22)20-8-4-3-5-9-20)18-28(24-10-6-7-16-26-24)17-15-23(25)27-32(2,29)30;1-32(29,30)27-23-13-15-28(24-22(25)8-5-14-26-24)16-20(23)17-31-21-11-9-19(10-12-21)18-6-3-2-4-7-18/h2*3-9,15,21-24,27H,10-14,16-18H2,1-2H3;3-10,16,21-23,27H,11-15,17-19H2,1-2H3;2-8,14,19-21,23,27H,9-13,15-17H2,1H3/t2*21?,22?,23?,24-;21?,22?,23-,25-;19?,20?,21?,23-/m0000/s1.
What are the key properties of N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide)?
N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) has a molecular weight of 1834.52 g/mol, XLogP of 15.42, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-(3-fluoro-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide;N-[(3R,4S)-3-methyl-3-[(4-phenylcyclohexyl)oxymethyl]-1-pyridin-2-ylpiperidin-4-yl]methanesulfonamide;bis(N-[(4S)-1-(3-methyl-2-pyridinyl)-3-[(4-phenylcyclohexyl)oxymethyl]piperidin-4-yl]methanesulfonamide) is sourced from PubChem (CID 165081558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).