N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide

C22H22F3N3O3 — CID 162763389

IUPACN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide
SMILESC[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc2cc[nH]c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O3/c1-12(14-6-15(22(23,24)25)9-16(26)7-14)28-21(29)19-10-18(31-17-3-5-30-11-17)8-13-2-4-27-20(13)19/h2,4,6-10,12,17,27H,3,5,11,26H2,1H3,(H,28,29)/t12-,17+/m1/s1
InChIKeyGWDOLJQWSVSQKO-PXAZEXFGSA-N
MW433.43 g/mol
LogP4.43
Rot. Bonds5

About N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide (PubChem CID 162763389) has the molecular formula C22H22F3N3O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide
PubChem CID162763389
Molecular FormulaC22H22F3N3O3
Molecular Weight433.43 g/mol
Exact Mass433.16
IUPAC NameN-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide
SMILESC[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc2cc[nH]c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O3/c1-12(14-6-15(22(23,24)25)9-16(26)7-14)28-21(29)19-10-18(31-17-3-5-30-11-17)8-13-2-4-27-20(13)19/h2,4,6-10,12,17,27H,3,5,11,26H2,1H3,(H,28,29)/t12-,17+/m1/s1
InChIKeyGWDOLJQWSVSQKO-PXAZEXFGSA-N
XLogP4.43
TPSA89.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(methylamino)-5-[(3S)-oxolan-3-yl]oxypyridine-3-carboxamide
CID 164564292
4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-6-[(3S)-oxolan-3-yl]oxyphthalazin-1-one
CID 164522674
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-oxo-1H-pyridine-3-carboxamide
CID 175847313
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-cyclopropyl-7-methoxy-6-(oxolan-3-yloxy)quinazolin-4-amine
CID 175324522
3-(4-methylphenyl)-N-[(1R)-1-(6-methyl-3-pyridinyl)ethyl]-5-(oxolan-3-yloxy)benzamide
CID 58188210
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-(oxolan-3-yloxy)-8,9-dihydrofuro[2,3-h]quinazolin-4-amine
CID 166889955
3-[(3S)-oxolan-3-yl]oxy-5-(5-propan-2-yl-1,3-thiazol-2-yl)-N-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]benzamide
CID 134327894
[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-chloro-5H-pyrrolo[3,2-d]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 175179977
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-1-[(1R,2R)-2-hydroxycyclohexyl]-6-oxopyridazine-3-carboxamide
CID 167473500
5-[(3R)-oxolan-3-yl]oxy-1H-pyrrolo[2,3-b]pyridine
CID 59774837
4-fluoro-N-[(2S)-1-[(3R)-oxolan-3-yl]oxypropan-2-yl]-2-(trifluoromethyl)benzamide
CID 124574185
1-[4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63556855

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide?
The IUPAC name of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide (CID 162763389) is N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide is C[C@@H](NC(=O)c1cc(O[C@H]2CCOC2)cc2cc[nH]c12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide?
The InChIKey is GWDOLJQWSVSQKO-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H22F3N3O3/c1-12(14-6-15(22(23,24)25)9-16(26)7-14)28-21(29)19-10-18(31-17-3-5-30-11-17)8-13-2-4-27-20(13)19/h2,4,6-10,12,17,27H,3,5,11,26H2,1H3,(H,28,29)/t12-,17+/m1/s1.
What are the key properties of N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide?
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-5-[(3S)-oxolan-3-yl]oxy-1H-indole-7-carboxamide is sourced from PubChem (CID 162763389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).