2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide

C23H20F5N5O3 — CID 174231024

IUPAC2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide
SMILESCC(C(=O)Nc1cnc(Oc2ccc(F)c(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C23H20F5N5O3/c1-13(32-9-6-23(27,28)15(12-32)14-4-7-33(35)8-5-14)22(34)31-18-10-30-19(11-29-18)36-17-3-2-16(24)20(25)21(17)26/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,29,31,34)/t13?,15-/m1/s1
InChIKeyDIIMFWXAYPARJP-AWKYBWMHSA-N
MW509.44 g/mol
LogP3.77
Rot. Bonds6

About 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide

2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide (PubChem CID 174231024) has the molecular formula C23H20F5N5O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide.

Molecular Properties

Compound Name2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide
PubChem CID174231024
Molecular FormulaC23H20F5N5O3
Molecular Weight509.44 g/mol
Exact Mass509.15
IUPAC Name2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide
SMILESCC(C(=O)Nc1cnc(Oc2ccc(F)c(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1
InChIInChI=1S/C23H20F5N5O3/c1-13(32-9-6-23(27,28)15(12-32)14-4-7-33(35)8-5-14)22(34)31-18-10-30-19(11-29-18)36-17-3-2-16(24)20(25)21(17)26/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,29,31,34)/t13?,15-/m1/s1
InChIKeyDIIMFWXAYPARJP-AWKYBWMHSA-N
XLogP3.77
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide?
The IUPAC name of 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide (CID 174231024) is 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide.
What is the SMILES notation for 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide?
The canonical SMILES for 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide is CC(C(=O)Nc1cnc(Oc2ccc(F)c(F)c2F)cn1)N1CCC(F)(F)[C@@H](c2cc[n+]([O-])cc2)C1.
What is the InChIKey of 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide?
The InChIKey is DIIMFWXAYPARJP-AWKYBWMHSA-N. The full InChI is InChI=1S/C23H20F5N5O3/c1-13(32-9-6-23(27,28)15(12-32)14-4-7-33(35)8-5-14)22(34)31-18-10-30-19(11-29-18)36-17-3-2-16(24)20(25)21(17)26/h2-5,7-8,10-11,13,15H,6,9,12H2,1H3,(H,29,31,34)/t13?,15-/m1/s1.
What are the key properties of 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide?
2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide has a molecular weight of 509.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4,4-difluoro-3-(1-oxidopyridin-1-ium-4-yl)piperidin-1-yl]-N-[5-(2,3,4-trifluorophenoxy)pyrazin-2-yl]propanamide is sourced from PubChem (CID 174231024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).