2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

C21H25F3N4O2 — CID 153123337

IUPAC2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(CN3CCNCC3)nc2)cc1)C(F)F
InChIInChI=1S/C21H25F3N4O2/c22-11-18(27-21(30)20(23)24)19(29)15-3-1-14(2-4-15)16-5-6-17(26-12-16)13-28-9-7-25-8-10-28/h1-6,12,18-20,25,29H,7-11,13H2,(H,27,30)/t18-,19-/m1/s1
InChIKeyVVHSCGCWIHMLAC-RTBURBONSA-N
MW422.45 g/mol
LogP1.91
Rot. Bonds8

About 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 153123337) has the molecular formula C21H25F3N4O2 and a molecular weight of 422.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
PubChem CID153123337
Molecular FormulaC21H25F3N4O2
Molecular Weight422.45 g/mol
Exact Mass422.19
IUPAC Name2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide
SMILESO=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(CN3CCNCC3)nc2)cc1)C(F)F
InChIInChI=1S/C21H25F3N4O2/c22-11-18(27-21(30)20(23)24)19(29)15-3-1-14(2-4-15)16-5-6-17(26-12-16)13-28-9-7-25-8-10-28/h1-6,12,18-20,25,29H,7-11,13H2,(H,27,30)/t18-,19-/m1/s1
InChIKeyVVHSCGCWIHMLAC-RTBURBONSA-N
XLogP1.91
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 153123337) is 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is O=C(N[C@H](CF)[C@H](O)c1ccc(-c2ccc(CN3CCNCC3)nc2)cc1)C(F)F.
What is the InChIKey of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
The InChIKey is VVHSCGCWIHMLAC-RTBURBONSA-N. The full InChI is InChI=1S/C21H25F3N4O2/c22-11-18(27-21(30)20(23)24)19(29)15-3-1-14(2-4-15)16-5-6-17(26-12-16)13-28-9-7-25-8-10-28/h1-6,12,18-20,25,29H,7-11,13H2,(H,27,30)/t18-,19-/m1/s1.
What are the key properties of 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide?
2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 422.45 g/mol, XLogP of 1.91, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-[4-[6-(piperazin-1-ylmethyl)-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 153123337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).