N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C25H26F3N3O3S — CID 41050370

IUPACN-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NC[C@@H]1CCCO1
InChIInChI=1S/C25H26F3N3O3S/c26-25(27,28)18-6-3-5-17(13-18)24(33)29-10-11-31-15-22(20-8-1-2-9-21(20)31)35-16-23(32)30-14-19-7-4-12-34-19/h1-3,5-6,8-9,13,15,19H,4,7,10-12,14,16H2,(H,29,33)(H,30,32)/t19-/m0/s1
InChIKeyQQTAROAGOYSULZ-IBGZPJMESA-N
MW505.56 g/mol
LogP4.48
Rot. Bonds9

About N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 41050370) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID41050370
Molecular FormulaC25H26F3N3O3S
Molecular Weight505.56 g/mol
Exact Mass505.16
IUPAC NameN-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESO=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NC[C@@H]1CCCO1
InChIInChI=1S/C25H26F3N3O3S/c26-25(27,28)18-6-3-5-17(13-18)24(33)29-10-11-31-15-22(20-8-1-2-9-21(20)31)35-16-23(32)30-14-19-7-4-12-34-19/h1-3,5-6,8-9,13,15,19H,4,7,10-12,14,16H2,(H,29,33)(H,30,32)/t19-/m0/s1
InChIKeyQQTAROAGOYSULZ-IBGZPJMESA-N
XLogP4.48
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5161873
4-ethoxy-N-[2-[3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 41050466
2-methoxy-N-[2-[3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 41050435
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 5067210
N-[2-[3-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 4581407
N-[2-[3-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 3646294
N-[[5-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-3-(trifluoromethyl)benzamide
CID 41106065
ethyl 2-[[2-[1-[2-[[3-(trifluoromethyl)benzoyl]amino]ethyl]indol-3-yl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3561055
2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 20902541
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
3,4-dimethoxy-N-[2-[3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4084511
N-[2-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4612515

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 41050370) is N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is O=C(CSc1cn(CCNC(=O)c2cccc(C(F)(F)F)c2)c2ccccc12)NC[C@@H]1CCCO1.
What is the InChIKey of N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QQTAROAGOYSULZ-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c26-25(27,28)18-6-3-5-17(13-18)24(33)29-10-11-31-15-22(20-8-1-2-9-21(20)31)35-16-23(32)30-14-19-7-4-12-34-19/h1-3,5-6,8-9,13,15,19H,4,7,10-12,14,16H2,(H,29,33)(H,30,32)/t19-/m0/s1.
What are the key properties of N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 505.56 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]sulfanylindol-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 41050370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).