1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol

C17H22F6N4O2 — CID 87058338

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESOC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6N4O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11/h8-9,11,13,24,28H,1-7,10H2/t13-/m0/s1
InChIKeyDQWOLZQKKKFABI-ZDUSSCGKSA-N
MW428.38 g/mol
LogP2.38
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol (PubChem CID 87058338) has the molecular formula C17H22F6N4O2 and a molecular weight of 428.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol
PubChem CID87058338
Molecular FormulaC17H22F6N4O2
Molecular Weight428.38 g/mol
Exact Mass428.16
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol
SMILESOC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H22F6N4O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11/h8-9,11,13,24,28H,1-7,10H2/t13-/m0/s1
InChIKeyDQWOLZQKKKFABI-ZDUSSCGKSA-N
XLogP2.38
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.38
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol (CID 87058338) is 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol is OC(c1cnc(N2CCNC[C@@H]2CC2CCOCC2)nc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
The InChIKey is DQWOLZQKKKFABI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22F6N4O2/c18-16(19,20)15(28,17(21,22)23)12-8-25-14(26-9-12)27-4-3-24-10-13(27)7-11-1-5-29-6-2-11/h8-9,11,13,24,28H,1-7,10H2/t13-/m0/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol has a molecular weight of 428.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[(2S)-2-(oxan-4-ylmethyl)piperazin-1-yl]pyrimidin-5-yl]propan-2-ol is sourced from PubChem (CID 87058338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).