[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid

C32H35FN4O5S — CID 175280544

IUPAC[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1
InChIInChI=1S/C32H35FN4O5S/c33-27-8-3-22(4-9-27)20-36-15-13-28(14-16-36)35-31(39)29-10-7-26(19-34-29)32(40)37-17-11-25(12-18-37)30(38)24-5-1-23(2-6-24)21-43(41)42/h1-10,19,25,28H,11-18,20-21H2,(H,35,39)(H,41,42)
InChIKeyVTXBAAWQGSGDTG-UHFFFAOYSA-N
MW606.72 g/mol
LogP4.07
Rot. Bonds9

About [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid

[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid (PubChem CID 175280544) has the molecular formula C32H35FN4O5S and a molecular weight of 606.72 g/mol. Its IUPAC name is [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
PubChem CID175280544
Molecular FormulaC32H35FN4O5S
Molecular Weight606.72 g/mol
Exact Mass606.23
IUPAC Name[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
SMILESO=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1
InChIInChI=1S/C32H35FN4O5S/c33-27-8-3-22(4-9-27)20-36-15-13-28(14-16-36)35-31(39)29-10-7-26(19-34-29)32(40)37-17-11-25(12-18-37)30(38)24-5-1-23(2-6-24)21-43(41)42/h1-10,19,25,28H,11-18,20-21H2,(H,35,39)(H,41,42)
InChIKeyVTXBAAWQGSGDTG-UHFFFAOYSA-N
XLogP4.07
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

[4-[1-[6-[[6-(4-fluorophenoxy)-3-pyridinyl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid
CID 174696706
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methoxyphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710706
5-(4-benzylpiperazine-1-carbonyl)-N-(1-benzylpiperidin-4-yl)pyridine-2-carboxamide
CID 56650667
5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(1-phenylethyl)piperidin-4-yl]pyridine-2-carboxamide
CID 56652713
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710372
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-N-piperidin-4-ylpyridine-2-carboxamide
CID 144819110
N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 66710292
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
5-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]pyridine-2-carboxamide
CID 123409843
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-(oxan-4-yl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 66710517
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethylsulfonyl)phenoxy]piperidine-1-carbonyl]pyridine-2-carboxamide
CID 66710397

Frequently Asked Questions

What is the IUPAC name of [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The IUPAC name of [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid (CID 175280544) is [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The canonical SMILES for [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid is O=C(NC1CCN(Cc2ccc(F)cc2)CC1)c1ccc(C(=O)N2CCC(C(=O)c3ccc(CS(=O)O)cc3)CC2)cn1.
What is the InChIKey of [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
The InChIKey is VTXBAAWQGSGDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5S/c33-27-8-3-22(4-9-27)20-36-15-13-28(14-16-36)35-31(39)29-10-7-26(19-34-29)32(40)37-17-11-25(12-18-37)30(38)24-5-1-23(2-6-24)21-43(41)42/h1-10,19,25,28H,11-18,20-21H2,(H,35,39)(H,41,42).
What are the key properties of [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid?
[4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid has a molecular weight of 606.72 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[6-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]carbamoyl]pyridine-3-carbonyl]piperidine-4-carbonyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 175280544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).