4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

C21H21F3N4OS — CID 45272503

IUPAC4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)nc3)CC2)sc2ccccc12
InChIInChI=1S/C21H21F3N4OS/c1-14-16-4-2-3-5-17(16)30-18(14)13-27-8-10-28(11-9-27)20(29)26-15-6-7-19(25-12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,26,29)
InChIKeyGKSKIHTYOWLQAM-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.97
Rot. Bonds3

About 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide

4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (PubChem CID 45272503) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
PubChem CID45272503
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
SMILESCc1c(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)nc3)CC2)sc2ccccc12
InChIInChI=1S/C21H21F3N4OS/c1-14-16-4-2-3-5-17(16)30-18(14)13-27-8-10-28(11-9-27)20(29)26-15-6-7-19(25-12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,26,29)
InChIKeyGKSKIHTYOWLQAM-UHFFFAOYSA-N
XLogP4.97
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide with MolForge

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Related Compounds

N-(6-amino-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45267362
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide
CID 45268209
4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
CID 45268177
4-(pyridin-4-ylmethyl)-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 126774966
N-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 115778116
methyl 4-[[2-fluoro-3-[[6-(trifluoromethyl)-3-pyridinyl]carbamoylamino]phenyl]methyl]piperazine-1-carboxylate
CID 11597687
3-(4-formylpiperazin-1-yl)-N-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 56761469
4-pyridin-4-yl-N-[6-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxamide
CID 136536230
N-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 59578511
4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 55743974
N-(4-methylphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 17184500
(4-benzylpiperazin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 30773012

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide (CID 45272503) is 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is Cc1c(CN2CCN(C(=O)Nc3ccc(C(F)(F)F)nc3)CC2)sc2ccccc12.
What is the InChIKey of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
The InChIKey is GKSKIHTYOWLQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-14-16-4-2-3-5-17(16)30-18(14)13-27-8-10-28(11-9-27)20(29)26-15-6-7-19(25-12-15)21(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,26,29).
What are the key properties of 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide?
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide has a molecular weight of 434.49 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 45272503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).