N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C27H27F3N4O2 — CID 87165310

IUPACN-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(C)(C)N)c2)c1)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-17(33-25(35)27(28,29)30)24(18-8-5-4-6-9-18)36-22-12-13-23-19(14-22)16-32-34(23)21-11-7-10-20(15-21)26(2,3)31/h4-17,24H,31H2,1-3H3,(H,33,35)/t17-,24-/m0/s1
InChIKeyMOPXZZJJKVWUDA-XDHUDOTRSA-N
MW496.53 g/mol
LogP5.41
Rot. Bonds7

About N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 87165310) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID87165310
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC NameN-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(C)(C)N)c2)c1)c1ccccc1
InChIInChI=1S/C27H27F3N4O2/c1-17(33-25(35)27(28,29)30)24(18-8-5-4-6-9-18)36-22-12-13-23-19(14-22)16-32-34(23)21-11-7-10-20(15-21)26(2,3)31/h4-17,24H,31H2,1-3H3,(H,33,35)/t17-,24-/m0/s1
InChIKeyMOPXZZJJKVWUDA-XDHUDOTRSA-N
XLogP5.41
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 87165310) is N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(C)(C)N)c2)c1)c1ccccc1.
What is the InChIKey of N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is MOPXZZJJKVWUDA-XDHUDOTRSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c1-17(33-25(35)27(28,29)30)24(18-8-5-4-6-9-18)36-22-12-13-23-19(14-22)16-32-34(23)21-11-7-10-20(15-21)26(2,3)31/h4-17,24H,31H2,1-3H3,(H,33,35)/t17-,24-/m0/s1.
What are the key properties of N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 496.53 g/mol, XLogP of 5.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-[1-[3-(2-aminopropan-2-yl)phenyl]indazol-5-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87165310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).