N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

C29H34F3N3O2S — CID 118722748

IUPACN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyFCNFVEJKQISIMT-UHFFFAOYSA-N
MW545.67 g/mol
LogP5.71
Rot. Bonds11

About N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide

N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (PubChem CID 118722748) has the molecular formula C29H34F3N3O2S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
PubChem CID118722748
Molecular FormulaC29H34F3N3O2S
Molecular Weight545.67 g/mol
Exact Mass545.23
IUPAC NameN-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
SMILESCCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C
InChIInChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37)
InChIKeyFCNFVEJKQISIMT-UHFFFAOYSA-N
XLogP5.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.67
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(thiophen-3-yl)phenyl]ethyl]amino}pentanamide
CID 10150891
Thiophene derivative, 3d
CID 15984018
Thiophene derivative, 3e
CID 25023798
(R)-N,5-dimethyl-N-(1-(methyl(2-(thiophen-2-yl)ethyl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)-5-(methylamino)hex-2-enamide
CID 10345516
4-[(3R)-3-{[2-oxo-2-(thiophen-3-yl)ethyl]amino}butyl]benzamide
CID 23647084
5-methyl-N-[2-oxo-2-(3-phenylpropylamino)ethyl]thiophene-2-carboxamide
CID 4787702
N-(2-{[2-(4-methylphenyl)ethyl]amino}-2-oxoethyl)thiophene-2-carboxamide
CID 5127938
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]thiophene-2-carboxamide
CID 18107541
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-(tert-butylamino)-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethylthio)benzamide
CID 10165716
(S)-N-(3,5-bis(trifluoromethyl)benzyl)-2-(2-(piperidin-1-yl)ethylamino)-2-(thiophen-3-yl)acetamide
CID 10323427
(R)-5-amino-N,5-dimethyl-N-(1-(methyl(2-(thiophen-2-yl)ethyl)amino)-3-(naphthalen-2-yl)-1-oxopropan-2-yl)hex-2-enamide
CID 10600702

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide (CID 118722748) is N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is CCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(C(F)(F)F)c3)cc2)C(=O)NCCN(C)C)sc1C.
What is the InChIKey of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
The InChIKey is FCNFVEJKQISIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O2S/c1-5-7-22-18-26(38-19(22)2)28(37)34-25(27(36)33-14-15-35(3)4)16-20-10-12-21(13-11-20)23-8-6-9-24(17-23)29(30,31)32/h6,8-13,17-18,25H,5,7,14-16H2,1-4H3,(H,33,36)(H,34,37).
What are the key properties of N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide?
N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)ethylamino]-1-oxo-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide is sourced from PubChem (CID 118722748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).