N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

C21H25F3N4OS — CID 47034754

IUPACN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)N2CCCC2c2ccsc2)CC1
InChIInChI=1S/C21H25F3N4OS/c1-26-8-10-27(11-9-26)19-5-4-16(21(22,23)24)13-17(19)25-20(29)28-7-2-3-18(28)15-6-12-30-14-15/h4-6,12-14,18H,2-3,7-11H2,1H3,(H,25,29)
InChIKeyXQTZQOKVJXKRHT-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.89
Rot. Bonds3

About N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide

N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 47034754) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID47034754
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC NameN-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)N2CCCC2c2ccsc2)CC1
InChIInChI=1S/C21H25F3N4OS/c1-26-8-10-27(11-9-26)19-5-4-16(21(22,23)24)13-17(19)25-20(29)28-7-2-3-18(28)15-6-12-30-14-15/h4-6,12-14,18H,2-3,7-11H2,1H3,(H,25,29)
InChIKeyXQTZQOKVJXKRHT-UHFFFAOYSA-N
XLogP4.89
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-morpholin-4-ylphenyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 55702129
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]propanamide
CID 698325
[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]thiourea
CID 169357396
3-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 1194264
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
N'-benzoyl-2-thiophen-3-ylpyrrolidine-1-carbohydrazide
CID 51124417
4-(cyclopropanecarbonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 47032802
(2S)-N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94081579
(2R)-N-[(2S)-1-methoxypropan-2-yl]-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 97311685
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
1-(2-thiophen-3-ylpyrrolidin-1-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanone
CID 55714601
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide (CID 47034754) is N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is CN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)N2CCCC2c2ccsc2)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is XQTZQOKVJXKRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c1-26-8-10-27(11-9-26)19-5-4-16(21(22,23)24)13-17(19)25-20(29)28-7-2-3-18(28)15-6-12-30-14-15/h4-6,12-14,18H,2-3,7-11H2,1H3,(H,25,29).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide?
N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 438.52 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 47034754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).