(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide

C23H22F3N3O2S — CID 169004766

IUPAC(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@@H]3CSC(Cc4ccccc4C(F)(F)F)=N3)c2c1
InChIInChI=1S/C23H22F3N3O2S/c1-31-16-6-7-19-17(11-16)15(12-28-19)8-9-27-22(30)20-13-32-21(29-20)10-14-4-2-3-5-18(14)23(24,25)26/h2-7,11-12,20,28H,8-10,13H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyXHCRWFHUMGMJIR-FQEVSTJZSA-N
MW461.51 g/mol
LogP4.61
Rot. Bonds7

About (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide

(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide (PubChem CID 169004766) has the molecular formula C23H22F3N3O2S and a molecular weight of 461.51 g/mol. Its IUPAC name is (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
PubChem CID169004766
Molecular FormulaC23H22F3N3O2S
Molecular Weight461.51 g/mol
Exact Mass461.14
IUPAC Name(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2[nH]cc(CCNC(=O)[C@@H]3CSC(Cc4ccccc4C(F)(F)F)=N3)c2c1
InChIInChI=1S/C23H22F3N3O2S/c1-31-16-6-7-19-17(11-16)15(12-28-19)8-9-27-22(30)20-13-32-21(29-20)10-14-4-2-3-5-18(14)23(24,25)26/h2-7,11-12,20,28H,8-10,13H2,1H3,(H,27,30)/t20-/m0/s1
InChIKeyXHCRWFHUMGMJIR-FQEVSTJZSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[2-oxo-3-(trifluoromethyl)quinoxalin-1-yl]propanamide
CID 92887557
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
potassium;N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide;hydroxide
CID 174776187
2-ethyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 131910708
1-(2-bromophenyl)-3-[2-(5-methoxy-1H-indol-3-yl)ethyl]urea
CID 17171258
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2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 3750569
(E)-3-[2-chloro-5-(trifluoromethyl)phenyl]-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The IUPAC name of (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide (CID 169004766) is (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide.
What is the SMILES notation for (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The canonical SMILES for (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide is COc1ccc2[nH]cc(CCNC(=O)[C@@H]3CSC(Cc4ccccc4C(F)(F)F)=N3)c2c1.
What is the InChIKey of (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
The InChIKey is XHCRWFHUMGMJIR-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O2S/c1-31-16-6-7-19-17(11-16)15(12-28-19)8-9-27-22(30)20-13-32-21(29-20)10-14-4-2-3-5-18(14)23(24,25)26/h2-7,11-12,20,28H,8-10,13H2,1H3,(H,27,30)/t20-/m0/s1.
What are the key properties of (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide?
(4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide has a molecular weight of 461.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[[2-(trifluoromethyl)phenyl]methyl]-4,5-dihydro-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169004766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).