2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide

C29H29F3N4O3 — CID 59339644

IUPAC2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(CN3CCOCC3)c2)c1)c1ccccc1
InChIInChI=1S/C29H29F3N4O3/c1-20(34-28(37)29(30,31)32)27(22-7-3-2-4-8-22)39-25-10-11-26-23(17-25)18-33-36(26)24-9-5-6-21(16-24)19-35-12-14-38-15-13-35/h2-11,16-18,20,27H,12-15,19H2,1H3,(H,34,37)/t20-,27-/m0/s1
InChIKeyBFEDEQACFCFJAW-DCFHFQCYSA-N
MW538.57 g/mol
LogP5.04
Rot. Bonds8

About 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide

2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide (PubChem CID 59339644) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
PubChem CID59339644
Molecular FormulaC29H29F3N4O3
Molecular Weight538.57 g/mol
Exact Mass538.22
IUPAC Name2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(CN3CCOCC3)c2)c1)c1ccccc1
InChIInChI=1S/C29H29F3N4O3/c1-20(34-28(37)29(30,31)32)27(22-7-3-2-4-8-22)39-25-10-11-26-23(17-25)18-33-36(26)24-9-5-6-21(16-24)19-35-12-14-38-15-13-35/h2-11,16-18,20,27H,12-15,19H2,1H3,(H,34,37)/t20-,27-/m0/s1
InChIKeyBFEDEQACFCFJAW-DCFHFQCYSA-N
XLogP5.04
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.57
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide (CID 59339644) is 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide is C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(CN3CCOCC3)c2)c1)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide?
The InChIKey is BFEDEQACFCFJAW-DCFHFQCYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-20(34-28(37)29(30,31)32)27(22-7-3-2-4-8-22)39-25-10-11-26-23(17-25)18-33-36(26)24-9-5-6-21(16-24)19-35-12-14-38-15-13-35/h2-11,16-18,20,27H,12-15,19H2,1H3,(H,34,37)/t20-,27-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide has a molecular weight of 538.57 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-[3-(morpholin-4-ylmethyl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 59339644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).