N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide

C18H22F2N4O — CID 162572461

IUPACN-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3nccnc23)C1
InChIInChI=1S/C18H22F2N4O/c1-3-15(25)23-12-8-11(2)9-24(10-12)14-5-4-13(18(19)20)16-17(14)22-7-6-21-16/h4-7,11-12,18H,3,8-10H2,1-2H3,(H,23,25)/t11-,12+/m0/s1
InChIKeyKOPGDTPTEKJITR-NWDGAFQWSA-N
MW348.40 g/mol
LogP3.31
Rot. Bonds4

About N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide

N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide (PubChem CID 162572461) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
PubChem CID162572461
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC NameN-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3nccnc23)C1
InChIInChI=1S/C18H22F2N4O/c1-3-15(25)23-12-8-11(2)9-24(10-12)14-5-4-13(18(19)20)16-17(14)22-7-6-21-16/h4-7,11-12,18H,3,8-10H2,1-2H3,(H,23,25)/t11-,12+/m0/s1
InChIKeyKOPGDTPTEKJITR-NWDGAFQWSA-N
XLogP3.31
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide?
The IUPAC name of N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide (CID 162572461) is N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide?
The canonical SMILES for N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide is CCC(=O)N[C@@H]1C[C@H](C)CN(c2ccc(C(F)F)c3nccnc23)C1.
What is the InChIKey of N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide?
The InChIKey is KOPGDTPTEKJITR-NWDGAFQWSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-3-15(25)23-12-8-11(2)9-24(10-12)14-5-4-13(18(19)20)16-17(14)22-7-6-21-16/h4-7,11-12,18H,3,8-10H2,1-2H3,(H,23,25)/t11-,12+/m0/s1.
What are the key properties of N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide?
N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide has a molecular weight of 348.40 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[8-(difluoromethyl)quinoxalin-5-yl]-5-methylpiperidin-3-yl]propanamide is sourced from PubChem (CID 162572461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).