5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

C27H29F3N4O5 — CID 118189647

IUPAC5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESC[C@H](O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C27H29F3N4O5/c1-17(35)15-34-16-20(14-32-34)19-4-7-24(23(13-19)26(31)37)38-21-8-10-33(11-9-21)25(36)12-18-2-5-22(6-3-18)39-27(28,29)30/h2-7,13-14,16-17,21,35H,8-12,15H2,1H3,(H2,31,37)/t17-/m0/s1
InChIKeyLKFGLMCEIUPUEC-KRWDZBQOSA-N
MW546.55 g/mol
LogP3.54
Rot. Bonds9

About 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide

5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (PubChem CID 118189647) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.

Molecular Properties

Compound Name5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
PubChem CID118189647
Molecular FormulaC27H29F3N4O5
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC Name5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide
SMILESC[C@H](O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1
InChIInChI=1S/C27H29F3N4O5/c1-17(35)15-34-16-20(14-32-34)19-4-7-24(23(13-19)26(31)37)38-21-8-10-33(11-9-21)25(36)12-18-2-5-22(6-3-18)39-27(28,29)30/h2-7,13-14,16-17,21,35H,8-12,15H2,1H3,(H2,31,37)/t17-/m0/s1
InChIKeyLKFGLMCEIUPUEC-KRWDZBQOSA-N
XLogP3.54
TPSA119.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The IUPAC name of 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide (CID 118189647) is 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide.
What is the SMILES notation for 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The canonical SMILES for 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is C[C@H](O)Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1.
What is the InChIKey of 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
The InChIKey is LKFGLMCEIUPUEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c1-17(35)15-34-16-20(14-32-34)19-4-7-24(23(13-19)26(31)37)38-21-8-10-33(11-9-21)25(36)12-18-2-5-22(6-3-18)39-27(28,29)30/h2-7,13-14,16-17,21,35H,8-12,15H2,1H3,(H2,31,37)/t17-/m0/s1.
What are the key properties of 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide?
5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide has a molecular weight of 546.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2S)-2-hydroxypropyl]pyrazol-4-yl]-2-[1-[2-[4-(trifluoromethoxy)phenyl]acetyl]piperidin-4-yl]oxybenzamide is sourced from PubChem (CID 118189647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).