N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide

C25H22F3N3O2S — CID 24544390

IUPACN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C25H22F3N3O2S/c26-25(27,28)18-9-7-16(8-10-18)11-12-29-23(32)21(31-24(33)22-6-3-13-34-22)14-17-15-30-20-5-2-1-4-19(17)20/h1-10,13,15,21,30H,11-12,14H2,(H,29,32)(H,31,33)/t21-/m0/s1
InChIKeyCPQBNLYNUZMPTL-NRFANRHFSA-N
MW485.53 g/mol
LogP4.95
Rot. Bonds8

About N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide (PubChem CID 24544390) has the molecular formula C25H22F3N3O2S and a molecular weight of 485.53 g/mol. Its IUPAC name is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
PubChem CID24544390
Molecular FormulaC25H22F3N3O2S
Molecular Weight485.53 g/mol
Exact Mass485.14
IUPAC NameN-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide
SMILESO=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C25H22F3N3O2S/c26-25(27,28)18-9-7-16(8-10-18)11-12-29-23(32)21(31-24(33)22-6-3-13-34-22)14-17-15-30-20-5-2-1-4-19(17)20/h1-10,13,15,21,30H,11-12,14H2,(H,29,32)(H,31,33)/t21-/m0/s1
InChIKeyCPQBNLYNUZMPTL-NRFANRHFSA-N
XLogP4.95
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(cyanomethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 10338092
N-[3-(1H-indol-3-yl)-1-[[4-(methoxymethyl)phenyl]methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46424980
(2S)-2-acetamido-3-(1H-indol-3-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978358
N-[3-(1H-indol-3-yl)-1-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55550324
methyl (2R)-3-(1H-indol-3-yl)-2-(thiophene-2-carbonylamino)propanoate
CID 6923544
N-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 51299013
N-[(2S)-3-(1H-indol-3-yl)-1-[3-(N-methylanilino)propylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 24543500
N-[(2S)-1-(furan-2-ylmethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 2465140
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl]thiophene-2-carboxamide
CID 40797397
N-[1-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 55349771
N-[(2R)-1-[[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-methylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 52532851
N-[1-[[3-(butanoylamino)phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 60515010

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide (CID 24544390) is N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide is O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide?
The InChIKey is CPQBNLYNUZMPTL-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22F3N3O2S/c26-25(27,28)18-9-7-16(8-10-18)11-12-29-23(32)21(31-24(33)22-6-3-13-34-22)14-17-15-30-20-5-2-1-4-19(17)20/h1-10,13,15,21,30H,11-12,14H2,(H,29,32)(H,31,33)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide?
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide has a molecular weight of 485.53 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethylamino]propan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 24544390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).