[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C23H27ClF2N4O4S — CID 59438188

IUPAC[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C23H27ClF2N4O4S/c1-35(32,33)30-10-8-28(9-11-30)23(31)29-7-6-17(15-34-22-5-3-18(24)13-27-22)19(14-29)16-2-4-20(25)21(26)12-16/h2-5,12-13,17,19H,6-11,14-15H2,1H3/t17-,19-/m1/s1
InChIKeyUGDACSXVASMPJQ-IEBWSBKVSA-N
MW529.01 g/mol
LogP3.19
Rot. Bonds5

About [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 59438188) has the molecular formula C23H27ClF2N4O4S and a molecular weight of 529.01 g/mol. Its IUPAC name is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID59438188
Molecular FormulaC23H27ClF2N4O4S
Molecular Weight529.01 g/mol
Exact Mass528.14
IUPAC Name[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)CC1
InChIInChI=1S/C23H27ClF2N4O4S/c1-35(32,33)30-10-8-28(9-11-30)23(31)29-7-6-17(15-34-22-5-3-18(24)13-27-22)19(14-29)16-2-4-20(25)21(26)12-16/h2-5,12-13,17,19H,6-11,14-15H2,1H3/t17-,19-/m1/s1
InChIKeyUGDACSXVASMPJQ-IEBWSBKVSA-N
XLogP3.19
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 59438188) is [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)N2CC[C@H](COc3ccc(Cl)cn3)[C@@H](c3ccc(F)c(F)c3)C2)CC1.
What is the InChIKey of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is UGDACSXVASMPJQ-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H27ClF2N4O4S/c1-35(32,33)30-10-8-28(9-11-30)23(31)29-7-6-17(15-34-22-5-3-18(24)13-27-22)19(14-29)16-2-4-20(25)21(26)12-16/h2-5,12-13,17,19H,6-11,14-15H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 529.01 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-4-[(5-chloro-2-pyridinyl)oxymethyl]-3-(3,4-difluorophenyl)piperidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 59438188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).