N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide

C23H33FN6O3S — CID 10005881

IUPACN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(N2CCCCC2)CC1
InChIInChI=1S/C23H33FN6O3S/c1-34(32,33)27-21(15-19-5-7-20(24)8-6-19)22(31)28-13-9-23(10-14-28,16-30-18-25-17-26-30)29-11-3-2-4-12-29/h5-8,17-18,21,27H,2-4,9-16H2,1H3/t21-/m0/s1
InChIKeyHEJBFMUYZHNMJY-NRFANRHFSA-N
MW492.62 g/mol
LogP1.42
Rot. Bonds8

About N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide

N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide (PubChem CID 10005881) has the molecular formula C23H33FN6O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide
PubChem CID10005881
Molecular FormulaC23H33FN6O3S
Molecular Weight492.62 g/mol
Exact Mass492.23
IUPAC NameN-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(N2CCCCC2)CC1
InChIInChI=1S/C23H33FN6O3S/c1-34(32,33)27-21(15-19-5-7-20(24)8-6-19)22(31)28-13-9-23(10-14-28,16-30-18-25-17-26-30)29-11-3-2-4-12-29/h5-8,17-18,21,27H,2-4,9-16H2,1H3/t21-/m0/s1
InChIKeyHEJBFMUYZHNMJY-NRFANRHFSA-N
XLogP1.42
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide?
The IUPAC name of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide (CID 10005881) is N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide?
The canonical SMILES for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide is CS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(N2CCCCC2)CC1.
What is the InChIKey of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide?
The InChIKey is HEJBFMUYZHNMJY-NRFANRHFSA-N. The full InChI is InChI=1S/C23H33FN6O3S/c1-34(32,33)27-21(15-19-5-7-20(24)8-6-19)22(31)28-13-9-23(10-14-28,16-30-18-25-17-26-30)29-11-3-2-4-12-29/h5-8,17-18,21,27H,2-4,9-16H2,1H3/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide?
N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide has a molecular weight of 492.62 g/mol, XLogP of 1.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(4-fluorophenyl)-1-oxo-1-[4-piperidin-1-yl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-2-yl]methanesulfonamide is sourced from PubChem (CID 10005881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).